4-methyl-2-methylideneheptadecanoic acid

C19H36O2 — CID 123985234

IUPAC4-methyl-2-methylideneheptadecanoic acid
SMILESC=C(CC(C)CCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18(3)19(20)21/h17H,3-16H2,1-2H3,(H,20,21)
InChIKeyLDDJAMKMVDIJHQ-UHFFFAOYSA-N
MW296.49 g/mol
LogP6.35
Rot. Bonds15

About 4-methyl-2-methylideneheptadecanoic acid

4-methyl-2-methylideneheptadecanoic acid (PubChem CID 123985234) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is 4-methyl-2-methylideneheptadecanoic acid.

Molecular Properties

Compound Name4-methyl-2-methylideneheptadecanoic acid
PubChem CID123985234
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Name4-methyl-2-methylideneheptadecanoic acid
SMILESC=C(CC(C)CCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18(3)19(20)21/h17H,3-16H2,1-2H3,(H,20,21)
InChIKeyLDDJAMKMVDIJHQ-UHFFFAOYSA-N
XLogP6.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 56.35
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'}

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Related Compounds

(4R)-4-methylpentadec-1-en-2-ol
CID 122522386
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
4,5-dibromo-2-methylidenetridecanoic acid
CID 22753996
3-methyloctanoic acid
CID 5312327
6,10-dimethylpentadecan-8-one
CID 150688801
(9R,10R)-9,10-dibromo-2-methylideneoctadecanoic acid
CID 129383070
8,9-dibromo-2-methylideneoctadecanoic acid
CID 22753991
9,10-dibromo-2-methylideneheptadecanoic acid
CID 22753976
5-hexyl-2-methylidenetridecanoic acid
CID 88921058
2,4-dimethylnon-1-ene
CID 55268908
12-methylhenicosan-10-one
CID 71761778

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylideneheptadecanoic acid?
The IUPAC name of 4-methyl-2-methylideneheptadecanoic acid (CID 123985234) is 4-methyl-2-methylideneheptadecanoic acid.
What is the SMILES notation for 4-methyl-2-methylideneheptadecanoic acid?
The canonical SMILES for 4-methyl-2-methylideneheptadecanoic acid is C=C(CC(C)CCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 4-methyl-2-methylideneheptadecanoic acid?
The InChIKey is LDDJAMKMVDIJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18(3)19(20)21/h17H,3-16H2,1-2H3,(H,20,21).
What are the key properties of 4-methyl-2-methylideneheptadecanoic acid?
4-methyl-2-methylideneheptadecanoic acid has a molecular weight of 296.49 g/mol, XLogP of 6.35, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylideneheptadecanoic acid is sourced from PubChem (CID 123985234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).