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

C13H22O2 — CID 14565843

IUPAC3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCC1=C(/C=C/C(C)O)C(C)(C)CCC1O
InChIInChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,12,14-15H,7-8H2,1-4H3/b6-5+
InChIKeyOFNWHGQGQMQIGF-AATRIKPKSA-N
MW210.32 g/mol
LogP2.42
Rot. Bonds2

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

3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol (PubChem CID 14565843) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol
PubChem CID14565843
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCC1=C(/C=C/C(C)O)C(C)(C)CCC1O
InChIInChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,12,14-15H,7-8H2,1-4H3/b6-5+
InChIKeyOFNWHGQGQMQIGF-AATRIKPKSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol (CID 14565843) is 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol is CC1=C(/C=C/C(C)O)C(C)(C)CCC1O.
What is the InChIKey of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The InChIKey is OFNWHGQGQMQIGF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,12,14-15H,7-8H2,1-4H3/b6-5+.
What are the key properties of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
3-[(E)-3-hydroxybut-1-enyl]-2,4,4-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 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 14565843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).