acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane

C35H51F7O — CID 143647503

IUPACacetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane
SMILESC#C.C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CCC[C@@H]1F.CCCC(C)C
InChIInChI=1S/C27H35F7O.C6H14.C2H2/c1-17(7-5-16-25(35,26(29,30)31)27(32,33)34)21-13-14-22-20(9-6-15-24(21,22)3)12-11-19-8-4-10-23(28)18(19)2;1-4-5-6(2)3;1-2/h5,11-12,16-17,21-23,35H,2,4,6-10,13-15H2,1,3H3;6H,4-5H2,1-3H3;1-2H/b16-5+,19-11-,20-12+;;/t17-,21+,22?,23-,24+;;/m0../s1
InChIKeyNDRHCOHTDBTNBP-YPPRDEMISA-N
MW620.78 g/mol
LogP11.26
Rot. Bonds7

About acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane

acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane (PubChem CID 143647503) has the molecular formula C35H51F7O and a molecular weight of 620.78 g/mol. Its IUPAC name is acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane.

Molecular Properties

Compound Nameacetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane
PubChem CID143647503
Molecular FormulaC35H51F7O
Molecular Weight620.78 g/mol
Exact Mass620.38
IUPAC Nameacetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane
SMILESC#C.C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CCC[C@@H]1F.CCCC(C)C
InChIInChI=1S/C27H35F7O.C6H14.C2H2/c1-17(7-5-16-25(35,26(29,30)31)27(32,33)34)21-13-14-22-20(9-6-15-24(21,22)3)12-11-19-8-4-10-23(28)18(19)2;1-4-5-6(2)3;1-2/h5,11-12,16-17,21-23,35H,2,4,6-10,13-15H2,1,3H3;6H,4-5H2,1-3H3;1-2H/b16-5+,19-11-,20-12+;;/t17-,21+,22?,23-,24+;;/m0../s1
InChIKeyNDRHCOHTDBTNBP-YPPRDEMISA-N
XLogP11.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane with MolForge

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Related Compounds

(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 59061874
trans-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aR)-1-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol
CID 153489125
(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one
CID 90121280
(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 24779628
(3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 54565226
5-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-5-methyl-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 72588097
(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;molecular hydrogen
CID 153373254
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one
CID 143259353
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 54500903
trans-(1S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6443843
(E,7S)-7-[(4E,7aS)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol
CID 143018965
(E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol
CID 143086895

Frequently Asked Questions

What is the IUPAC name of acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane?
The IUPAC name of acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane (CID 143647503) is acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane.
What is the SMILES notation for acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane?
The canonical SMILES for acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane is C#C.C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CCC[C@@H]1F.CCCC(C)C.
What is the InChIKey of acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane?
The InChIKey is NDRHCOHTDBTNBP-YPPRDEMISA-N. The full InChI is InChI=1S/C27H35F7O.C6H14.C2H2/c1-17(7-5-16-25(35,26(29,30)31)27(32,33)34)21-13-14-22-20(9-6-15-24(21,22)3)12-11-19-8-4-10-23(28)18(19)2;1-4-5-6(2)3;1-2/h5,11-12,16-17,21-23,35H,2,4,6-10,13-15H2,1,3H3;6H,4-5H2,1-3H3;1-2H/b16-5+,19-11-,20-12+;;/t17-,21+,22?,23-,24+;;/m0../s1.
What are the key properties of acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane?
acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane has a molecular weight of 620.78 g/mol, XLogP of 11.26, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane is sourced from PubChem (CID 143647503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).