methyl 4-hydroxydodeca-2,6-dienoate

C13H22O3 — CID 71332064

IUPACmethyl 4-hydroxydodeca-2,6-dienoate
SMILESCCCCCC=CCC(O)C=CC(=O)OC
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-12(14)10-11-13(15)16-2/h7-8,10-12,14H,3-6,9H2,1-2H3
InChIKeyQIGVQXCWVHOSPI-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.60
Rot. Bonds8

About methyl 4-hydroxydodeca-2,6-dienoate

methyl 4-hydroxydodeca-2,6-dienoate (PubChem CID 71332064) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 4-hydroxydodeca-2,6-dienoate.

Molecular Properties

Compound Namemethyl 4-hydroxydodeca-2,6-dienoate
PubChem CID71332064
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 4-hydroxydodeca-2,6-dienoate
SMILESCCCCCC=CCC(O)C=CC(=O)OC
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-12(14)10-11-13(15)16-2/h7-8,10-12,14H,3-6,9H2,1-2H3
InChIKeyQIGVQXCWVHOSPI-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-hydroxydodeca-2,6-dienoate 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

methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
CID 157382791
methyl (E)-hept-2-enoate
CID 5368087
diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate
CID 10926959
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
CID 163195148
(2Z,5Z,7E,11Z,14Z)-9-hydroxyicosa-2,5,7,11,14-pentaenoic acid
CID 14056119
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
methyl (E)-3-hydroxydodec-5-enoate
CID 15089809

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxydodeca-2,6-dienoate?
The IUPAC name of methyl 4-hydroxydodeca-2,6-dienoate (CID 71332064) is methyl 4-hydroxydodeca-2,6-dienoate.
What is the SMILES notation for methyl 4-hydroxydodeca-2,6-dienoate?
The canonical SMILES for methyl 4-hydroxydodeca-2,6-dienoate is CCCCCC=CCC(O)C=CC(=O)OC.
What is the InChIKey of methyl 4-hydroxydodeca-2,6-dienoate?
The InChIKey is QIGVQXCWVHOSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-12(14)10-11-13(15)16-2/h7-8,10-12,14H,3-6,9H2,1-2H3.
What are the key properties of methyl 4-hydroxydodeca-2,6-dienoate?
methyl 4-hydroxydodeca-2,6-dienoate has a molecular weight of 226.32 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxydodeca-2,6-dienoate is sourced from PubChem (CID 71332064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).