2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol

C12H20O2 — CID 138968108

IUPAC2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol
SMILESC=CCC(CO)(CO)C/C=C/C(=C)C
InChIInChI=1S/C12H20O2/c1-4-7-12(9-13,10-14)8-5-6-11(2)3/h4-6,13-14H,1-2,7-10H2,3H3/b6-5+
InChIKeyJLOFTTFLKVWSOL-AATRIKPKSA-N
MW196.29 g/mol
LogP2.06
Rot. Bonds7

About 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol

2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol (PubChem CID 138968108) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol
PubChem CID138968108
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol
SMILESC=CCC(CO)(CO)C/C=C/C(=C)C
InChIInChI=1S/C12H20O2/c1-4-7-12(9-13,10-14)8-5-6-11(2)3/h4-6,13-14H,1-2,7-10H2,3H3/b6-5+
InChIKeyJLOFTTFLKVWSOL-AATRIKPKSA-N
XLogP2.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2E)-4-methylpenta-2,4-dienyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol?
The IUPAC name of 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol (CID 138968108) is 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol.
What is the SMILES notation for 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol?
The canonical SMILES for 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol is C=CCC(CO)(CO)C/C=C/C(=C)C.
What is the InChIKey of 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol?
The InChIKey is JLOFTTFLKVWSOL-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-7-12(9-13,10-14)8-5-6-11(2)3/h4-6,13-14H,1-2,7-10H2,3H3/b6-5+.
What are the key properties of 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol?
2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol has a molecular weight of 196.29 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol is sourced from PubChem (CID 138968108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).