(7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene

C30H44 — CID 142099808

IUPAC(7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C(C)CC#CC(C)(C)C)=CCC23)CC(C)CC1C
InChIInChI=1S/C30H44/c1-21-19-23(3)24(4)26(20-21)14-13-25-12-10-18-30(8)27(15-16-28(25)30)22(2)11-9-17-29(5,6)7/h13-15,21-23,28H,4,10-12,16,18-20H2,1-3,5-8H3/b25-13+,26-14-
InChIKeyHPIAHSOIKFFFCW-STRMTGLTSA-N
MW404.68 g/mol
LogP8.67
Rot. Bonds3

About (7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene

(7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene (PubChem CID 142099808) has the molecular formula C30H44 and a molecular weight of 404.68 g/mol. Its IUPAC name is (7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name(7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene
PubChem CID142099808
Molecular FormulaC30H44
Molecular Weight404.68 g/mol
Exact Mass404.34
IUPAC Name(7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C(C)CC#CC(C)(C)C)=CCC23)CC(C)CC1C
InChIInChI=1S/C30H44/c1-21-19-23(3)24(4)26(20-21)14-13-25-12-10-18-30(8)27(15-16-28(25)30)22(2)11-9-17-29(5,6)7/h13-15,21-23,28H,4,10-12,16,18-20H2,1-3,5-8H3/b25-13+,26-14-
InChIKeyHPIAHSOIKFFFCW-STRMTGLTSA-N
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3S,5Z)-5-[(2Z)-2-[(3aS,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177437127
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177436267
(6R)-6-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylhept-3-yn-2-ol
CID 143290284
3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol
CID 173317542
[(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 54383462
[(1R)-3-[2-[(3aS,7aS)-1-[(2R)-6-acetyloxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 54345364
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59887784
cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
CID 10718964
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91171192
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91440262
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89059376
trans-(1S,3R)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90796374

Frequently Asked Questions

What is the IUPAC name of (7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene?
The IUPAC name of (7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene (CID 142099808) is (7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene.
What is the SMILES notation for (7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene?
The canonical SMILES for (7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene is C=C1/C(=C\C=C2/CCCC3(C)C(C(C)CC#CC(C)(C)C)=CCC23)CC(C)CC1C.
What is the InChIKey of (7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene?
The InChIKey is HPIAHSOIKFFFCW-STRMTGLTSA-N. The full InChI is InChI=1S/C30H44/c1-21-19-23(3)24(4)26(20-21)14-13-25-12-10-18-30(8)27(15-16-28(25)30)22(2)11-9-17-29(5,6)7/h13-15,21-23,28H,4,10-12,16,18-20H2,1-3,5-8H3/b25-13+,26-14-.
What are the key properties of (7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene?
(7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene has a molecular weight of 404.68 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene is sourced from PubChem (CID 142099808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).