12-oxododecyl pent-4-ynoate

C17H28O3 — CID 101113413

IUPAC12-oxododecyl pent-4-ynoate
SMILESC#CCCC(=O)OCCCCCCCCCCCC=O
InChIInChI=1S/C17H28O3/c1-2-3-14-17(19)20-16-13-11-9-7-5-4-6-8-10-12-15-18/h1,15H,3-14,16H2
InChIKeyPXKNDIVQNHXVGV-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.04
Rot. Bonds14

About 12-oxododecyl pent-4-ynoate

12-oxododecyl pent-4-ynoate (PubChem CID 101113413) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 12-oxododecyl pent-4-ynoate.

Molecular Properties

Compound Name12-oxododecyl pent-4-ynoate
PubChem CID101113413
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name12-oxododecyl pent-4-ynoate
SMILESC#CCCC(=O)OCCCCCCCCCCCC=O
InChIInChI=1S/C17H28O3/c1-2-3-14-17(19)20-16-13-11-9-7-5-4-6-8-10-12-15-18/h1,15H,3-14,16H2
InChIKeyPXKNDIVQNHXVGV-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxopentyl butanoate
CID 54119042
5-oxopentyl pentanoate
CID 172587572
2-ethoxyethyl pent-4-ynoate
CID 82363239
4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid
CID 58884340
[(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate
CID 5471233
2-hydroxyethyl 12-oxododec-6-enoate
CID 57104465
3-cyanopropyl hex-5-ynoate
CID 88551211
propyl undec-10-ynoate
CID 91697638
2-(2-propoxyethoxy)ethyl pent-4-ynoate
CID 134215375
2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate
CID 139251858
4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate
CID 176644616
6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 88981162

Frequently Asked Questions

What is the IUPAC name of 12-oxododecyl pent-4-ynoate?
The IUPAC name of 12-oxododecyl pent-4-ynoate (CID 101113413) is 12-oxododecyl pent-4-ynoate.
What is the SMILES notation for 12-oxododecyl pent-4-ynoate?
The canonical SMILES for 12-oxododecyl pent-4-ynoate is C#CCCC(=O)OCCCCCCCCCCCC=O.
What is the InChIKey of 12-oxododecyl pent-4-ynoate?
The InChIKey is PXKNDIVQNHXVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-2-3-14-17(19)20-16-13-11-9-7-5-4-6-8-10-12-15-18/h1,15H,3-14,16H2.
What are the key properties of 12-oxododecyl pent-4-ynoate?
12-oxododecyl pent-4-ynoate has a molecular weight of 280.41 g/mol, XLogP of 4.04, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxododecyl pent-4-ynoate is sourced from PubChem (CID 101113413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).