ethane-1,2-diol;12-methyloctadecanoic acid

C21H44O4 — CID 174615141

IUPACethane-1,2-diol;12-methyloctadecanoic acid
SMILESCCCCCCC(C)CCCCCCCCCCC(=O)O.OCCO
InChIInChI=1S/C19H38O2.C2H6O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21;3-1-2-4/h18H,3-17H2,1-2H3,(H,20,21);3-4H,1-2H2
InChIKeyIRECNYXVDFFHHY-UHFFFAOYSA-N
MW360.58 g/mol
LogP5.55
Rot. Bonds17

About ethane-1,2-diol;12-methyloctadecanoic acid

ethane-1,2-diol;12-methyloctadecanoic acid (PubChem CID 174615141) has the molecular formula C21H44O4 and a molecular weight of 360.58 g/mol. Its IUPAC name is ethane-1,2-diol;12-methyloctadecanoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;12-methyloctadecanoic acid
PubChem CID174615141
Molecular FormulaC21H44O4
Molecular Weight360.58 g/mol
Exact Mass360.32
IUPAC Nameethane-1,2-diol;12-methyloctadecanoic acid
SMILESCCCCCCC(C)CCCCCCCCCCC(=O)O.OCCO
InChIInChI=1S/C19H38O2.C2H6O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21;3-1-2-4/h18H,3-17H2,1-2H3,(H,20,21);3-4H,1-2H2
InChIKeyIRECNYXVDFFHHY-UHFFFAOYSA-N
XLogP5.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane-1,2-diol;12-methyloctadecanoic acid 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

(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
bis(hexanoic acid);3-methylpentane-1,5-diol
CID 87072933
8-hydroxypentadecanoic acid;11-methylhenicosane
CID 175544525
4-methyloctanoic acid;nonanoic acid
CID 161166549

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;12-methyloctadecanoic acid?
The IUPAC name of ethane-1,2-diol;12-methyloctadecanoic acid (CID 174615141) is ethane-1,2-diol;12-methyloctadecanoic acid.
What is the SMILES notation for ethane-1,2-diol;12-methyloctadecanoic acid?
The canonical SMILES for ethane-1,2-diol;12-methyloctadecanoic acid is CCCCCCC(C)CCCCCCCCCCC(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;12-methyloctadecanoic acid?
The InChIKey is IRECNYXVDFFHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2.C2H6O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21;3-1-2-4/h18H,3-17H2,1-2H3,(H,20,21);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;12-methyloctadecanoic acid?
ethane-1,2-diol;12-methyloctadecanoic acid has a molecular weight of 360.58 g/mol, XLogP of 5.55, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;12-methyloctadecanoic acid is sourced from PubChem (CID 174615141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).