(3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol

C24H42O2 — CID 143238665

IUPAC(3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol
SMILESCCC(CCCC(C)(C)O)C[C@@H]1CCC/C(=C/C=C2\CCCC(O)C2)C1
InChIInChI=1S/C24H42O2/c1-4-19(11-7-15-24(2,3)26)16-22-10-5-8-20(17-22)13-14-21-9-6-12-23(25)18-21/h13-14,19,22-23,25-26H,4-12,15-18H2,1-3H3/b20-13-,21-14+/t19?,22-,23?/m0/s1
InChIKeyMBCNVBDHOFNCDJ-PHZWLDMJSA-N
MW362.60 g/mol
LogP6.32
Rot. Bonds8

About (3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol

(3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol (PubChem CID 143238665) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is (3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol.

Molecular Properties

Compound Name(3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol
PubChem CID143238665
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name(3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol
SMILESCCC(CCCC(C)(C)O)C[C@@H]1CCC/C(=C/C=C2\CCCC(O)C2)C1
InChIInChI=1S/C24H42O2/c1-4-19(11-7-15-24(2,3)26)16-22-10-5-8-20(17-22)13-14-21-9-6-12-23(25)18-21/h13-14,19,22-23,25-26H,4-12,15-18H2,1-3H3/b20-13-,21-14+/t19?,22-,23?/m0/s1
InChIKeyMBCNVBDHOFNCDJ-PHZWLDMJSA-N
XLogP6.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol?
The IUPAC name of (3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol (CID 143238665) is (3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol.
What is the SMILES notation for (3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol?
The canonical SMILES for (3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol is CCC(CCCC(C)(C)O)C[C@@H]1CCC/C(=C/C=C2\CCCC(O)C2)C1.
What is the InChIKey of (3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol?
The InChIKey is MBCNVBDHOFNCDJ-PHZWLDMJSA-N. The full InChI is InChI=1S/C24H42O2/c1-4-19(11-7-15-24(2,3)26)16-22-10-5-8-20(17-22)13-14-21-9-6-12-23(25)18-21/h13-14,19,22-23,25-26H,4-12,15-18H2,1-3H3/b20-13-,21-14+/t19?,22-,23?/m0/s1.
What are the key properties of (3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol?
(3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol has a molecular weight of 362.60 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2Z)-2-[(3S)-3-(2-ethyl-6-hydroxy-6-methylheptyl)cyclohexylidene]ethylidene]cyclohexan-1-ol is sourced from PubChem (CID 143238665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).