10-oxohexadec-2-ynoic acid

C16H26O3 — CID 123950800

IUPAC10-oxohexadec-2-ynoic acid
SMILESCCCCCCC(=O)CCCCCCC#CC(=O)O
InChIInChI=1S/C16H26O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h2-10,12-13H2,1H3,(H,18,19)
InChIKeyDGPBYPMERKRVLW-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.95
Rot. Bonds11

About 10-oxohexadec-2-ynoic acid

10-oxohexadec-2-ynoic acid (PubChem CID 123950800) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 10-oxohexadec-2-ynoic acid.

Molecular Properties

Compound Name10-oxohexadec-2-ynoic acid
PubChem CID123950800
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name10-oxohexadec-2-ynoic acid
SMILESCCCCCCC(=O)CCCCCCC#CC(=O)O
InChIInChI=1S/C16H26O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h2-10,12-13H2,1H3,(H,18,19)
InChIKeyDGPBYPMERKRVLW-UHFFFAOYSA-N
XLogP3.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.95
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

heptadec-2-ynoic acid
CID 22600366
pentadec-8-yn-7-one
CID 10846701
tetradec-7-yn-6-one
CID 12537067
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
docosa-7,15-diynoic acid
CID 87546312
dotriacont-13-ynoic acid
CID 16654690

Frequently Asked Questions

What is the IUPAC name of 10-oxohexadec-2-ynoic acid?
The IUPAC name of 10-oxohexadec-2-ynoic acid (CID 123950800) is 10-oxohexadec-2-ynoic acid.
What is the SMILES notation for 10-oxohexadec-2-ynoic acid?
The canonical SMILES for 10-oxohexadec-2-ynoic acid is CCCCCCC(=O)CCCCCCC#CC(=O)O.
What is the InChIKey of 10-oxohexadec-2-ynoic acid?
The InChIKey is DGPBYPMERKRVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h2-10,12-13H2,1H3,(H,18,19).
What are the key properties of 10-oxohexadec-2-ynoic acid?
10-oxohexadec-2-ynoic acid has a molecular weight of 266.38 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxohexadec-2-ynoic acid is sourced from PubChem (CID 123950800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).