2-methoxyhexadec-4-ynoic acid

C17H30O3 — CID 71444531

IUPAC2-methoxyhexadec-4-ynoic acid
SMILESCCCCCCCCCCCC#CCC(OC)C(=O)O
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-12,15H2,1-2H3,(H,18,19)
InChIKeyGWRFFVVMYYNBDQ-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.40
Rot. Bonds12

About 2-methoxyhexadec-4-ynoic acid

2-methoxyhexadec-4-ynoic acid (PubChem CID 71444531) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-methoxyhexadec-4-ynoic acid.

Molecular Properties

Compound Name2-methoxyhexadec-4-ynoic acid
PubChem CID71444531
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-methoxyhexadec-4-ynoic acid
SMILESCCCCCCCCCCCC#CCC(OC)C(=O)O
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-12,15H2,1-2H3,(H,18,19)
InChIKeyGWRFFVVMYYNBDQ-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;tetradec-7-yne
CID 90353944
2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
2-methoxypentacosanoic acid
CID 10476799
2-non-3-ynoxybutanoic acid
CID 175496294
(2S)-2-methoxyhexanoic acid
CID 129373931
ethyl 2-hydroxydec-4-ynoate
CID 101225070
pentacos-6-ynoic acid
CID 71542375
octadeca-4,8-diynoic acid
CID 5312650
dotriacont-13-ynoic acid
CID 16654690
docosa-7,15-diynoic acid
CID 87546312
hexadec-5-ynoic acid
CID 15958429

Frequently Asked Questions

What is the IUPAC name of 2-methoxyhexadec-4-ynoic acid?
The IUPAC name of 2-methoxyhexadec-4-ynoic acid (CID 71444531) is 2-methoxyhexadec-4-ynoic acid.
What is the SMILES notation for 2-methoxyhexadec-4-ynoic acid?
The canonical SMILES for 2-methoxyhexadec-4-ynoic acid is CCCCCCCCCCCC#CCC(OC)C(=O)O.
What is the InChIKey of 2-methoxyhexadec-4-ynoic acid?
The InChIKey is GWRFFVVMYYNBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-12,15H2,1-2H3,(H,18,19).
What are the key properties of 2-methoxyhexadec-4-ynoic acid?
2-methoxyhexadec-4-ynoic acid has a molecular weight of 282.42 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyhexadec-4-ynoic acid is sourced from PubChem (CID 71444531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).