1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol

C13H22O2 — CID 14086316

IUPAC1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1(O)/C=C/C(C)O
InChIInChI=1S/C13H22O2/c1-10-6-5-8-12(3,4)13(10,15)9-7-11(2)14/h6-7,9,11,14-15H,5,8H2,1-4H3/b9-7+
InChIKeyWKRRBCQBXQAVEJ-VQHVLOKHSA-N
MW210.32 g/mol
LogP2.42
Rot. Bonds2

About 1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol

1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol (PubChem CID 14086316) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol
PubChem CID14086316
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1(O)/C=C/C(C)O
InChIInChI=1S/C13H22O2/c1-10-6-5-8-12(3,4)13(10,15)9-7-11(2)14/h6-7,9,11,14-15H,5,8H2,1-4H3/b9-7+
InChIKeyWKRRBCQBXQAVEJ-VQHVLOKHSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol (CID 14086316) is 1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol is CC1=CCCC(C)(C)C1(O)/C=C/C(C)O.
What is the InChIKey of 1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The InChIKey is WKRRBCQBXQAVEJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-6-5-8-12(3,4)13(10,15)9-7-11(2)14/h6-7,9,11,14-15H,5,8H2,1-4H3/b9-7+.
What are the key properties of 1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol has a molecular weight of 210.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 14086316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).