2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol

C13H22O2 — CID 11401566

IUPAC2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol
SMILESC=C=CC(C(C)C)C(CO)(CO)CC=C
InChIInChI=1S/C13H22O2/c1-5-7-12(11(3)4)13(9-14,10-15)8-6-2/h6-7,11-12,14-15H,1-2,8-10H2,3-4H3
InChIKeyVQEQAKRPUATTNR-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.15
Rot. Bonds7

About 2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol

2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol (PubChem CID 11401566) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol.

Molecular Properties

Compound Name2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol
PubChem CID11401566
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol
SMILESC=C=CC(C(C)C)C(CO)(CO)CC=C
InChIInChI=1S/C13H22O2/c1-5-7-12(11(3)4)13(9-14,10-15)8-6-2/h6-7,11-12,14-15H,1-2,8-10H2,3-4H3
InChIKeyVQEQAKRPUATTNR-UHFFFAOYSA-N
XLogP2.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Methyl-3-cyclohexene-1,1-dimethanol
CID 138997
2,2-Dimethylhex-5-en-1-ol
CID 10240821
3-Methyl-6-hepten-1-ol
CID 543353
2-Ethylhex-5-en-1-ol
CID 10510876
4,4-Bis(hydroxymethyl)-1,6-heptadiene
CID 13157912
(2R)-2-propylpent-4-en-1-ol
CID 102443891
(2R)-2-ethylhex-5-en-1-ol
CID 11094637
1,3-Propanediol, 2-(4-pentenyl)-
CID 11094751
2-Propan-2-yl-2-prop-2-enylpropane-1,3-diol
CID 13157915
3,4,4-Trimethyl-3-vinyl-hept-6-en-1-ol
CID 71733402
Isopropyl-3-cyclohexene-1-methanol
CID 129805592
2,2-Bis(hydroxymethyl)-3-prop-2-enylhex-5-ene-1,3-diol
CID 132280866

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol?
The IUPAC name of 2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol (CID 11401566) is 2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol.
What is the SMILES notation for 2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol?
The canonical SMILES for 2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol is C=C=CC(C(C)C)C(CO)(CO)CC=C.
What is the InChIKey of 2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol?
The InChIKey is VQEQAKRPUATTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-12(11(3)4)13(9-14,10-15)8-6-2/h6-7,11-12,14-15H,1-2,8-10H2,3-4H3.
What are the key properties of 2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol?
2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol has a molecular weight of 210.32 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylhexa-4,5-dien-3-yl)-2-prop-2-enylpropane-1,3-diol is sourced from PubChem (CID 11401566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).