2-methylidenetetradecanoyl 2-methylidenetetradecanoate

C30H54O3 — CID 175288875

IUPAC2-methylidenetetradecanoyl 2-methylidenetetradecanoate
SMILESC=C(CCCCCCCCCCCC)C(=O)OC(=O)C(=C)CCCCCCCCCCCC
InChIInChI=1S/C30H54O3/c1-5-7-9-11-13-15-17-19-21-23-25-27(3)29(31)33-30(32)28(4)26-24-22-20-18-16-14-12-10-8-6-2/h3-26H2,1-2H3
InChIKeyFSJDWJCTONECKI-UHFFFAOYSA-N
MW462.76 g/mol
LogP9.79
Rot. Bonds24

About 2-methylidenetetradecanoyl 2-methylidenetetradecanoate

2-methylidenetetradecanoyl 2-methylidenetetradecanoate (PubChem CID 175288875) has the molecular formula C30H54O3 and a molecular weight of 462.76 g/mol. Its IUPAC name is 2-methylidenetetradecanoyl 2-methylidenetetradecanoate.

Molecular Properties

Compound Name2-methylidenetetradecanoyl 2-methylidenetetradecanoate
PubChem CID175288875
Molecular FormulaC30H54O3
Molecular Weight462.76 g/mol
Exact Mass462.41
IUPAC Name2-methylidenetetradecanoyl 2-methylidenetetradecanoate
SMILESC=C(CCCCCCCCCCCC)C(=O)OC(=O)C(=C)CCCCCCCCCCCC
InChIInChI=1S/C30H54O3/c1-5-7-9-11-13-15-17-19-21-23-25-27(3)29(31)33-30(32)28(4)26-24-22-20-18-16-14-12-10-8-6-2/h3-26H2,1-2H3
InChIKeyFSJDWJCTONECKI-UHFFFAOYSA-N
XLogP9.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylidenetetradecanoyl 2-methylidenetetradecanoate 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

ethyl 2-methylideneicosanoate
CID 22336431
prop-2-enoyl 2-methylideneheptanoate
CID 87194277
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
octadecyl 2-methylideneicosanoate
CID 57219526
butyl 2-methylideneoctanoate
CID 23364330
ethene;ethyl 2-methylideneoctanoate
CID 87556875
carboxy 2-methylidenehexanoate
CID 170167153
2-methylidenebutanoyl hexanoate
CID 170553274
fluoromethyl 2-methylidenetetradecanoate
CID 174698214
fluoromethyl 2-methylidenenonanoate
CID 160819966
trifluoromethyl 2-methylidenedecanoate
CID 90990908

Frequently Asked Questions

What is the IUPAC name of 2-methylidenetetradecanoyl 2-methylidenetetradecanoate?
The IUPAC name of 2-methylidenetetradecanoyl 2-methylidenetetradecanoate (CID 175288875) is 2-methylidenetetradecanoyl 2-methylidenetetradecanoate.
What is the SMILES notation for 2-methylidenetetradecanoyl 2-methylidenetetradecanoate?
The canonical SMILES for 2-methylidenetetradecanoyl 2-methylidenetetradecanoate is C=C(CCCCCCCCCCCC)C(=O)OC(=O)C(=C)CCCCCCCCCCCC.
What is the InChIKey of 2-methylidenetetradecanoyl 2-methylidenetetradecanoate?
The InChIKey is FSJDWJCTONECKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O3/c1-5-7-9-11-13-15-17-19-21-23-25-27(3)29(31)33-30(32)28(4)26-24-22-20-18-16-14-12-10-8-6-2/h3-26H2,1-2H3.
What are the key properties of 2-methylidenetetradecanoyl 2-methylidenetetradecanoate?
2-methylidenetetradecanoyl 2-methylidenetetradecanoate has a molecular weight of 462.76 g/mol, XLogP of 9.79, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenetetradecanoyl 2-methylidenetetradecanoate is sourced from PubChem (CID 175288875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).