2-methylideneheptacos-4-enoic acid

C28H52O2 — CID 54443390

IUPAC2-methylideneheptacos-4-enoic acid
SMILESC=C(CC=CCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C28H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)28(29)30/h24-25H,2-23,26H2,1H3,(H,29,30)
InChIKeyWPSPESJXLSYMSX-UHFFFAOYSA-N
MW420.72 g/mol
LogP9.79
Rot. Bonds24

About 2-methylideneheptacos-4-enoic acid

2-methylideneheptacos-4-enoic acid (PubChem CID 54443390) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is 2-methylideneheptacos-4-enoic acid.

Molecular Properties

Compound Name2-methylideneheptacos-4-enoic acid
PubChem CID54443390
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name2-methylideneheptacos-4-enoic acid
SMILESC=C(CC=CCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C28H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)28(29)30/h24-25H,2-23,26H2,1H3,(H,29,30)
InChIKeyWPSPESJXLSYMSX-UHFFFAOYSA-N
XLogP9.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

2-methylideneheptadec-4-enoic acid
CID 87108825
carbonic acid;(Z)-octadec-9-ene
CID 87599003
acetic acid;(E)-tetradec-7-ene
CID 174697247
dec-4-ene;2-methylprop-2-enoic acid
CID 175689072
nonadec-3-enamide
CID 54215031
(Z)-undec-4-en-2-one
CID 177193877
(Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid
CID 87495493
(E)-2-methylidenehexadec-3-enoic acid
CID 87166223
(3E,6E,14E)-icosa-3,6,14-trienoic acid
CID 166679745
(3Z,6Z)-hexadeca-3,6-dienoic acid
CID 87941729
(3E,11E,14E)-icosa-3,11,14-trienoic acid
CID 23220132
(Z)-2-methylidenedodec-3-enoic acid
CID 88589048

Frequently Asked Questions

What is the IUPAC name of 2-methylideneheptacos-4-enoic acid?
The IUPAC name of 2-methylideneheptacos-4-enoic acid (CID 54443390) is 2-methylideneheptacos-4-enoic acid.
What is the SMILES notation for 2-methylideneheptacos-4-enoic acid?
The canonical SMILES for 2-methylideneheptacos-4-enoic acid is C=C(CC=CCCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-methylideneheptacos-4-enoic acid?
The InChIKey is WPSPESJXLSYMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)28(29)30/h24-25H,2-23,26H2,1H3,(H,29,30).
What are the key properties of 2-methylideneheptacos-4-enoic acid?
2-methylideneheptacos-4-enoic acid has a molecular weight of 420.72 g/mol, XLogP of 9.79, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylideneheptacos-4-enoic acid is sourced from PubChem (CID 54443390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).