(4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol

C30H47FO — CID 143095822

IUPAC(4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol
SMILESC=C1/C(=C\C=C2/CCC[C@](C)(/C(=C\C)[C@@H](C)C/C=C/C(O)(CC)CC)C2C)CCC[C@@H]1F
InChIInChI=1S/C30H47FO/c1-8-27(22(4)14-12-21-30(32,9-2)10-3)29(7)20-13-16-26(24(29)6)19-18-25-15-11-17-28(31)23(25)5/h8,12,18-19,21-22,24,28,32H,5,9-11,13-17,20H2,1-4,6-7H3/b21-12+,25-18-,26-19+,27-8-/t22-,24?,28-,29-/m0/s1
InChIKeyKKFKUVFDPYIWPE-GKZGYYGXSA-N
MW442.70 g/mol
LogP8.82
Rot. Bonds8

About (4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol

(4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol (PubChem CID 143095822) has the molecular formula C30H47FO and a molecular weight of 442.70 g/mol. Its IUPAC name is (4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol.

Molecular Properties

Compound Name(4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol
PubChem CID143095822
Molecular FormulaC30H47FO
Molecular Weight442.70 g/mol
Exact Mass442.36
IUPAC Name(4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol
SMILESC=C1/C(=C\C=C2/CCC[C@](C)(/C(=C\C)[C@@H](C)C/C=C/C(O)(CC)CC)C2C)CCC[C@@H]1F
InChIInChI=1S/C30H47FO/c1-8-27(22(4)14-12-21-30(32,9-2)10-3)29(7)20-13-16-26(24(29)6)19-18-25-15-11-17-28(31)23(25)5/h8,12,18-19,21-22,24,28,32H,5,9-11,13-17,20H2,1-4,6-7H3/b21-12+,25-18-,26-19+,27-8-/t22-,24?,28-,29-/m0/s1
InChIKeyKKFKUVFDPYIWPE-GKZGYYGXSA-N
XLogP8.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.70
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol?
The IUPAC name of (4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol (CID 143095822) is (4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol.
What is the SMILES notation for (4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol?
The canonical SMILES for (4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol is C=C1/C(=C\C=C2/CCC[C@](C)(/C(=C\C)[C@@H](C)C/C=C/C(O)(CC)CC)C2C)CCC[C@@H]1F.
What is the InChIKey of (4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol?
The InChIKey is KKFKUVFDPYIWPE-GKZGYYGXSA-N. The full InChI is InChI=1S/C30H47FO/c1-8-27(22(4)14-12-21-30(32,9-2)10-3)29(7)20-13-16-26(24(29)6)19-18-25-15-11-17-28(31)23(25)5/h8,12,18-19,21-22,24,28,32H,5,9-11,13-17,20H2,1-4,6-7H3/b21-12+,25-18-,26-19+,27-8-/t22-,24?,28-,29-/m0/s1.
What are the key properties of (4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol?
(4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol has a molecular weight of 442.70 g/mol, XLogP of 8.82, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol is sourced from PubChem (CID 143095822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).