(1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol

C13H24O3 — CID 71746440

IUPAC(1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol
SMILESC[C@@H](O)/C=C/[C@H]1[C@H](CO)C[C@H](O)CC1(C)C
InChIInChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-5,9-12,14-16H,6-8H2,1-3H3/b5-4+/t9-,10+,11+,12+/m1/s1
InChIKeyWEVMBOVJPQRPQV-OVPAZRRRSA-N
MW228.33 g/mol
LogP1.33
Rot. Bonds3

About (1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol

(1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol (PubChem CID 71746440) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol
PubChem CID71746440
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol
SMILESC[C@@H](O)/C=C/[C@H]1[C@H](CO)C[C@H](O)CC1(C)C
InChIInChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-5,9-12,14-16H,6-8H2,1-3H3/b5-4+/t9-,10+,11+,12+/m1/s1
InChIKeyWEVMBOVJPQRPQV-OVPAZRRRSA-N
XLogP1.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol?
The IUPAC name of (1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol (CID 71746440) is (1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol.
What is the SMILES notation for (1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol?
The canonical SMILES for (1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol is C[C@@H](O)/C=C/[C@H]1[C@H](CO)C[C@H](O)CC1(C)C.
What is the InChIKey of (1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol?
The InChIKey is WEVMBOVJPQRPQV-OVPAZRRRSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-5,9-12,14-16H,6-8H2,1-3H3/b5-4+/t9-,10+,11+,12+/m1/s1.
What are the key properties of (1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol?
(1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol has a molecular weight of 228.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol is sourced from PubChem (CID 71746440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).