(1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol

C13H22O2 — CID 14159755

IUPAC(1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol
SMILESCC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10-12,14-15H,8H2,1-4H3/b6-5+/t10-,11+,12+/m1/s1
InChIKeyYTPJSSUCMUKHHN-JXSGWAFGSA-N
MW210.32 g/mol
LogP2.28
Rot. Bonds2

About (1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol

(1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol (PubChem CID 14159755) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol
PubChem CID14159755
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol
SMILESCC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10-12,14-15H,8H2,1-4H3/b6-5+/t10-,11+,12+/m1/s1
InChIKeyYTPJSSUCMUKHHN-JXSGWAFGSA-N
XLogP2.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol with MolForge

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Related Compounds

Lutein A
CID 5281243
Carveol
CID 7438
Verbenol
CID 61126
alpha-IONOL
CID 5363817
Carveol, trans-(-)-
CID 94221
Carveol, cis-(-)-
CID 330573
Sobrerol
CID 91463
p-Menth-1-en-3-ol
CID 10282
(+)-cis-Carveol
CID 443177
cis-Piperitol
CID 85567
Isophorol
CID 79016
Verbenol, (S)-cis-
CID 87839

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The IUPAC name of (1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol (CID 14159755) is (1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for (1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol is CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O.
What is the InChIKey of (1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The InChIKey is YTPJSSUCMUKHHN-JXSGWAFGSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10-12,14-15H,8H2,1-4H3/b6-5+/t10-,11+,12+/m1/s1.
What are the key properties of (1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
(1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol has a molecular weight of 210.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 14159755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).