(E)-4-methylideneoctadec-2-enoic acid

C19H34O2 — CID 87396066

IUPAC(E)-4-methylideneoctadec-2-enoic acid
SMILESC=C(/C=C/C(=O)O)CCCCCCCCCCCCCC
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-19(20)21/h16-17H,2-15H2,1H3,(H,20,21)/b17-16+
InChIKeyGPVBIBLJIDXVRW-WUKNDPDISA-N
MW294.48 g/mol
LogP6.27
Rot. Bonds15

About (E)-4-methylideneoctadec-2-enoic acid

(E)-4-methylideneoctadec-2-enoic acid (PubChem CID 87396066) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (E)-4-methylideneoctadec-2-enoic acid.

Molecular Properties

Compound Name(E)-4-methylideneoctadec-2-enoic acid
PubChem CID87396066
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(E)-4-methylideneoctadec-2-enoic acid
SMILESC=C(/C=C/C(=O)O)CCCCCCCCCCCCCC
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-19(20)21/h16-17H,2-15H2,1H3,(H,20,21)/b17-16+
InChIKeyGPVBIBLJIDXVRW-WUKNDPDISA-N
XLogP6.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
potassium;(E)-but-2-enedioic acid;hydride;octadecanoic acid
CID 174787387
(E)-4-methylideneundec-2-ene
CID 13425645
(3Z)-2-fluoro-5-methylidenedeca-1,3-diene
CID 143276668
(E)-but-2-enedioic acid;gold(1+);octadecane
CID 162691149
ethane;ethene;(E)-4-methylideneundec-2-ene
CID 143978439
(E)-6-methylidenetetradec-7-ene
CID 101198488
but-2-enoic acid;tetracosane
CID 159276528

Frequently Asked Questions

What is the IUPAC name of (E)-4-methylideneoctadec-2-enoic acid?
The IUPAC name of (E)-4-methylideneoctadec-2-enoic acid (CID 87396066) is (E)-4-methylideneoctadec-2-enoic acid.
What is the SMILES notation for (E)-4-methylideneoctadec-2-enoic acid?
The canonical SMILES for (E)-4-methylideneoctadec-2-enoic acid is C=C(/C=C/C(=O)O)CCCCCCCCCCCCCC.
What is the InChIKey of (E)-4-methylideneoctadec-2-enoic acid?
The InChIKey is GPVBIBLJIDXVRW-WUKNDPDISA-N. The full InChI is InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-19(20)21/h16-17H,2-15H2,1H3,(H,20,21)/b17-16+.
What are the key properties of (E)-4-methylideneoctadec-2-enoic acid?
(E)-4-methylideneoctadec-2-enoic acid has a molecular weight of 294.48 g/mol, XLogP of 6.27, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methylideneoctadec-2-enoic acid is sourced from PubChem (CID 87396066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).