methyl 9-methylidene-8-oxoheptadecanoate

C19H34O3 — CID 14582212

IUPACmethyl 9-methylidene-8-oxoheptadecanoate
SMILESC=C(CCCCCCCC)C(=O)CCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-4-5-6-7-8-11-14-17(2)18(20)15-12-9-10-13-16-19(21)22-3/h2,4-16H2,1,3H3
InChIKeyOPCAYVVIAWSNMJ-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.38
Rot. Bonds15

About methyl 9-methylidene-8-oxoheptadecanoate

methyl 9-methylidene-8-oxoheptadecanoate (PubChem CID 14582212) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl 9-methylidene-8-oxoheptadecanoate.

Molecular Properties

Compound Namemethyl 9-methylidene-8-oxoheptadecanoate
PubChem CID14582212
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namemethyl 9-methylidene-8-oxoheptadecanoate
SMILESC=C(CCCCCCCC)C(=O)CCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-4-5-6-7-8-11-14-17(2)18(20)15-12-9-10-13-16-19(21)22-3/h2,4-16H2,1,3H3
InChIKeyOPCAYVVIAWSNMJ-UHFFFAOYSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl-12-oxo-trans-10-octadecenoate
CID 5284424
Methyl 5-oxocyclopent-1-ene-1-heptanoate
CID 2777884
Methyl 10-methylene-9-oxooctadecanoate
CID 14582211
Methyl 11-metyloctadec-11-enoate
CID 129724998
10-Methylidene-9-oxooctadecanoic acid
CID 163189932
9-Methylidene-8-oxoheptadecanoic acid
CID 163195811
(e)-8-Oxo-9-octadecenoate methyl ester
CID 9861520
10-Octylundec-10-enoic acid, methyl ester
CID 593519
Methyl 2-methylidenedecanoate
CID 12555036
Ethyl 2-methylenetridecanoate
CID 13661680
Methyl 6-(tributylstannylmethyl)hept-6-enoate
CID 14078440
Methyl 5-methylidenenonanoate
CID 102395454

Frequently Asked Questions

What is the IUPAC name of methyl 9-methylidene-8-oxoheptadecanoate?
The IUPAC name of methyl 9-methylidene-8-oxoheptadecanoate (CID 14582212) is methyl 9-methylidene-8-oxoheptadecanoate.
What is the SMILES notation for methyl 9-methylidene-8-oxoheptadecanoate?
The canonical SMILES for methyl 9-methylidene-8-oxoheptadecanoate is C=C(CCCCCCCC)C(=O)CCCCCCC(=O)OC.
What is the InChIKey of methyl 9-methylidene-8-oxoheptadecanoate?
The InChIKey is OPCAYVVIAWSNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-4-5-6-7-8-11-14-17(2)18(20)15-12-9-10-13-16-19(21)22-3/h2,4-16H2,1,3H3.
What are the key properties of methyl 9-methylidene-8-oxoheptadecanoate?
methyl 9-methylidene-8-oxoheptadecanoate has a molecular weight of 310.48 g/mol, XLogP of 5.38, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methylidene-8-oxoheptadecanoate is sourced from PubChem (CID 14582212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).