4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol

C13H22O2 — CID 5352752

IUPAC4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(C(CC(C1)O)(C)C)/C=C/C(C)O
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,10-11,14-15H,7-8H2,1-4H3/b6-5+
InChIKeyJUFKQNCQDFHWFD-AATRIKPKSA-N
MW210.31 g/mol
LogP1.60
Rot. Bonds2

About 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol

4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol (PubChem CID 5352752) has the molecular formula C13H22O2 and a molecular weight of 210.31 g/mol. Its IUPAC name is 4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol
PubChem CID5352752
Molecular FormulaC13H22O2
Molecular Weight210.31 g/mol
Exact Mass210.16
IUPAC Name4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(C(CC(C1)O)(C)C)/C=C/C(C)O
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,10-11,14-15H,7-8H2,1-4H3/b6-5+
InChIKeyJUFKQNCQDFHWFD-AATRIKPKSA-N
XLogP1.60
TPSA40.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity287

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Lutein A
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Cryptoxanthin
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beta-Ionol, (E)-
CID 5373729
13-cis-Retinol
CID 9904001
Dehydrodihydroionol
CID 62126
Isophorol
CID 79016
9-cis-Retinol
CID 9947823
11-cis-Retinol
CID 5280382
(3S,3'S)-Zeaxanthin
CID 21772452
(3R,3'R,9-cis)-b,b-Carotene-3,3'-diol
CID 21769059

Frequently Asked Questions

What is the IUPAC name of 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol?
The IUPAC name of 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol (CID 5352752) is 4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol?
The canonical SMILES for 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol is CC1=C(C(CC(C1)O)(C)C)/C=C/C(C)O.
What is the InChIKey of 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol?
The InChIKey is JUFKQNCQDFHWFD-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,10-11,14-15H,7-8H2,1-4H3/b6-5+.
What are the key properties of 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol?
4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol has a molecular weight of 210.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol is sourced from PubChem (CID 5352752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).