(1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol

C13H24O2 — CID 100927631

IUPAC(1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(CCC(C)O)C(C)(C)C[C@@H](O)C1
InChIInChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,5-8H2,1-4H3/t10?,11-/m0/s1
InChIKeyHFQNROGZQRGTGP-DTIOYNMSSA-N
MW212.33 g/mol
LogP2.64
Rot. Bonds3

About (1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol

(1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 100927631) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID100927631
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(CCC(C)O)C(C)(C)C[C@@H](O)C1
InChIInChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,5-8H2,1-4H3/t10?,11-/m0/s1
InChIKeyHFQNROGZQRGTGP-DTIOYNMSSA-N
XLogP2.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dehydrodihydroionol
CID 62126
Dihydro-beta-ionol
CID 579336
2-Naphthalenemethanol, 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-
CID 166368
2-Cyclohexene-1-propanol, alpha,2,6,6-tetramethyl-
CID 166894
(1S,2R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 10889671
(1S)-4-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol
CID 71746621
1-Cyclohexene-1-ethanol, 2,6,6-trimethyl-
CID 592706
2-Hydroxytrichodiene
CID 122706455
(+)-(2S,3R,9R)-Pristinol
CID 129626757
4-(3-Hydroxybutyn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 3015541
Cambridge id 5181623
CID 660718
(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101117796

Frequently Asked Questions

What is the IUPAC name of (1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol (CID 100927631) is (1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(CCC(C)O)C(C)(C)C[C@@H](O)C1.
What is the InChIKey of (1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is HFQNROGZQRGTGP-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,5-8H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of (1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
(1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 212.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 100927631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).