3,4,4-trimethylpentadec-2-enoic acid

C18H34O2 — CID 54316493

IUPAC3,4,4-trimethylpentadec-2-enoic acid
SMILESCCCCCCCCCCCC(C)(C)C(C)=CC(=O)O
InChIInChI=1S/C18H34O2/c1-5-6-7-8-9-10-11-12-13-14-18(3,4)16(2)15-17(19)20/h15H,5-14H2,1-4H3,(H,19,20)
InChIKeySOOKLVSKEWVDQT-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.96
Rot. Bonds12

About 3,4,4-trimethylpentadec-2-enoic acid

3,4,4-trimethylpentadec-2-enoic acid (PubChem CID 54316493) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 3,4,4-trimethylpentadec-2-enoic acid.

Molecular Properties

Compound Name3,4,4-trimethylpentadec-2-enoic acid
PubChem CID54316493
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name3,4,4-trimethylpentadec-2-enoic acid
SMILESCCCCCCCCCCCC(C)(C)C(C)=CC(=O)O
InChIInChI=1S/C18H34O2/c1-5-6-7-8-9-10-11-12-13-14-18(3,4)16(2)15-17(19)20/h15H,5-14H2,1-4H3,(H,19,20)
InChIKeySOOKLVSKEWVDQT-UHFFFAOYSA-N
XLogP5.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.96
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

2,2-dimethyldocosanoic acid
CID 23471202
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
magnesium;2,2-dimethyloctanoic acid;hydride
CID 173414745
2,2-dimethylhexadecanamide
CID 23297438
2,2-dimethyldecanamide
CID 22596903
N-hydroxy-2,2-dimethylheptadecanamide
CID 138558717
N,2,2-trimethyloctadecanamide
CID 158817445
2,2-dimethyldodecanoyl chloride
CID 15656432
2,2-dimethyloctanethioate
CID 18983936
2,2-dimethyl-N-oxidodecanamide
CID 141061443
azane;2,2-dimethyltetradecanoic acid;formaldehyde;hydroiodide
CID 173063198
2-hydroxy-2-methylheptadecanoic acid
CID 19591844

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylpentadec-2-enoic acid?
The IUPAC name of 3,4,4-trimethylpentadec-2-enoic acid (CID 54316493) is 3,4,4-trimethylpentadec-2-enoic acid.
What is the SMILES notation for 3,4,4-trimethylpentadec-2-enoic acid?
The canonical SMILES for 3,4,4-trimethylpentadec-2-enoic acid is CCCCCCCCCCCC(C)(C)C(C)=CC(=O)O.
What is the InChIKey of 3,4,4-trimethylpentadec-2-enoic acid?
The InChIKey is SOOKLVSKEWVDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-5-6-7-8-9-10-11-12-13-14-18(3,4)16(2)15-17(19)20/h15H,5-14H2,1-4H3,(H,19,20).
What are the key properties of 3,4,4-trimethylpentadec-2-enoic acid?
3,4,4-trimethylpentadec-2-enoic acid has a molecular weight of 282.47 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylpentadec-2-enoic acid is sourced from PubChem (CID 54316493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).