2-methylpentadec-2-en-14-ynoic acid

C16H26O2 — CID 54550704

IUPAC2-methylpentadec-2-en-14-ynoic acid
SMILESC#CCCCCCCCCCCC=C(C)C(=O)O
InChIInChI=1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18/h1,14H,4-13H2,2H3,(H,17,18)
InChIKeyZJRUNTLMRLYTTI-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.55
Rot. Bonds11

About 2-methylpentadec-2-en-14-ynoic acid

2-methylpentadec-2-en-14-ynoic acid (PubChem CID 54550704) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-methylpentadec-2-en-14-ynoic acid.

Molecular Properties

Compound Name2-methylpentadec-2-en-14-ynoic acid
PubChem CID54550704
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-methylpentadec-2-en-14-ynoic acid
SMILESC#CCCCCCCCCCCC=C(C)C(=O)O
InChIInChI=1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18/h1,14H,4-13H2,2H3,(H,17,18)
InChIKeyZJRUNTLMRLYTTI-UHFFFAOYSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.55
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentadec-2-en-14-ynoic acid?
The IUPAC name of 2-methylpentadec-2-en-14-ynoic acid (CID 54550704) is 2-methylpentadec-2-en-14-ynoic acid.
What is the SMILES notation for 2-methylpentadec-2-en-14-ynoic acid?
The canonical SMILES for 2-methylpentadec-2-en-14-ynoic acid is C#CCCCCCCCCCCC=C(C)C(=O)O.
What is the InChIKey of 2-methylpentadec-2-en-14-ynoic acid?
The InChIKey is ZJRUNTLMRLYTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18/h1,14H,4-13H2,2H3,(H,17,18).
What are the key properties of 2-methylpentadec-2-en-14-ynoic acid?
2-methylpentadec-2-en-14-ynoic acid has a molecular weight of 250.38 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentadec-2-en-14-ynoic acid is sourced from PubChem (CID 54550704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).