(E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol

C16H30O — CID 158753261

IUPAC(E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol
SMILESC/C=C/[C@H](O)[C@@H](C)[C@@H]1C[C@H](CC)[C@H](C)C[C@@H]1C
InChIInChI=1S/C16H30O/c1-6-8-16(17)13(5)15-10-14(7-2)11(3)9-12(15)4/h6,8,11-17H,7,9-10H2,1-5H3/b8-6+/t11-,12+,13+,14+,15-,16+/m1/s1
InChIKeyINSZZZDWOQOCKX-CNYYOPIBSA-N
MW238.41 g/mol
LogP4.27
Rot. Bonds4

About (E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol

(E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol (PubChem CID 158753261) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is (E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol
PubChem CID158753261
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name(E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol
SMILESC/C=C/[C@H](O)[C@@H](C)[C@@H]1C[C@H](CC)[C@H](C)C[C@@H]1C
InChIInChI=1S/C16H30O/c1-6-8-16(17)13(5)15-10-14(7-2)11(3)9-12(15)4/h6,8,11-17H,7,9-10H2,1-5H3/b8-6+/t11-,12+,13+,14+,15-,16+/m1/s1
InChIKeyINSZZZDWOQOCKX-CNYYOPIBSA-N
XLogP4.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.27
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 (E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol?
The IUPAC name of (E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol (CID 158753261) is (E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol.
What is the SMILES notation for (E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol?
The canonical SMILES for (E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol is C/C=C/[C@H](O)[C@@H](C)[C@@H]1C[C@H](CC)[C@H](C)C[C@@H]1C.
What is the InChIKey of (E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol?
The InChIKey is INSZZZDWOQOCKX-CNYYOPIBSA-N. The full InChI is InChI=1S/C16H30O/c1-6-8-16(17)13(5)15-10-14(7-2)11(3)9-12(15)4/h6,8,11-17H,7,9-10H2,1-5H3/b8-6+/t11-,12+,13+,14+,15-,16+/m1/s1.
What are the key properties of (E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol?
(E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol has a molecular weight of 238.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-2-[(1R,2S,4R,5S)-5-ethyl-2,4-dimethylcyclohexyl]hex-4-en-3-ol is sourced from PubChem (CID 158753261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).