7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol

C29H44ClFO — CID 90121248

IUPAC7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(CC)CC)=CCC23)CC(Cl)CC1F
InChIInChI=1S/C29H44ClFO/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-14,20,24,26-27,32H,4,6-11,15-19H2,1-3,5H3/b22-12+,23-13-
InChIKeyDGOCERGJUULQIR-GGULSIJQSA-N
MW463.12 g/mol
LogP8.63
Rot. Bonds8

About 7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol

7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol (PubChem CID 90121248) has the molecular formula C29H44ClFO and a molecular weight of 463.12 g/mol. Its IUPAC name is 7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol.

Molecular Properties

Compound Name7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol
PubChem CID90121248
Molecular FormulaC29H44ClFO
Molecular Weight463.12 g/mol
Exact Mass462.31
IUPAC Name7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(CC)CC)=CCC23)CC(Cl)CC1F
InChIInChI=1S/C29H44ClFO/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-14,20,24,26-27,32H,4,6-11,15-19H2,1-3,5H3/b22-12+,23-13-
InChIKeyDGOCERGJUULQIR-GGULSIJQSA-N
XLogP8.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.12
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-chloro-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 90121282
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
trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
CID 11237748
methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate
CID 123537616
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
[(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate
CID 10233601
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-8-hydroxy-8-methylnon-6-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 24779630
ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate
CID 90121253
(3Z)-3-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 142115399
(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
tert-butyl (5R)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hexanoate
CID 71680420

Frequently Asked Questions

What is the IUPAC name of 7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol?
The IUPAC name of 7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol (CID 90121248) is 7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol.
What is the SMILES notation for 7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol?
The canonical SMILES for 7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol is C=C1/C(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(CC)CC)=CCC23)CC(Cl)CC1F.
What is the InChIKey of 7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol?
The InChIKey is DGOCERGJUULQIR-GGULSIJQSA-N. The full InChI is InChI=1S/C29H44ClFO/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-14,20,24,26-27,32H,4,6-11,15-19H2,1-3,5H3/b22-12+,23-13-.
What are the key properties of 7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol?
7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol has a molecular weight of 463.12 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol is sourced from PubChem (CID 90121248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).