(E)-2-methylidenehexadec-3-enoic acid

C17H30O2 — CID 87166223

IUPAC(E)-2-methylidenehexadec-3-enoic acid
SMILESC=C(/C=C/CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h14-15H,2-13H2,1H3,(H,18,19)/b15-14+
InChIKeyWXVCFBGMWMRNGD-CCEZHUSRSA-N
MW266.42 g/mol
LogP5.49
Rot. Bonds13

About (E)-2-methylidenehexadec-3-enoic acid

(E)-2-methylidenehexadec-3-enoic acid (PubChem CID 87166223) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (E)-2-methylidenehexadec-3-enoic acid.

Molecular Properties

Compound Name(E)-2-methylidenehexadec-3-enoic acid
PubChem CID87166223
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(E)-2-methylidenehexadec-3-enoic acid
SMILESC=C(/C=C/CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h14-15H,2-13H2,1H3,(H,18,19)/b15-14+
InChIKeyWXVCFBGMWMRNGD-CCEZHUSRSA-N
XLogP5.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.49
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

(Z)-2-methylidenedodec-3-enoic acid
CID 88589048
2-methylideneoct-3-enoic acid
CID 54236910
2-oxododec-3-enoic acid
CID 150255849
undec-2-enoic acid
CID 519180
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713
(2Z,4E)-2,3-dihydroxyoctadeca-2,4-dienoic acid
CID 134781459

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylidenehexadec-3-enoic acid?
The IUPAC name of (E)-2-methylidenehexadec-3-enoic acid (CID 87166223) is (E)-2-methylidenehexadec-3-enoic acid.
What is the SMILES notation for (E)-2-methylidenehexadec-3-enoic acid?
The canonical SMILES for (E)-2-methylidenehexadec-3-enoic acid is C=C(/C=C/CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (E)-2-methylidenehexadec-3-enoic acid?
The InChIKey is WXVCFBGMWMRNGD-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h14-15H,2-13H2,1H3,(H,18,19)/b15-14+.
What are the key properties of (E)-2-methylidenehexadec-3-enoic acid?
(E)-2-methylidenehexadec-3-enoic acid has a molecular weight of 266.42 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylidenehexadec-3-enoic acid is sourced from PubChem (CID 87166223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).