hex-2-ynyl octanoate

C14H24O2 — CID 175943917

IUPAChex-2-ynyl octanoate
SMILESCCCC#CCOC(=O)CCCCCCC
InChIInChI=1S/C14H24O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-7,9-10,12-13H2,1-2H3
InChIKeyKQHIWVSJBCJHSF-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.69
Rot. Bonds8

About hex-2-ynyl octanoate

hex-2-ynyl octanoate (PubChem CID 175943917) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is hex-2-ynyl octanoate.

Molecular Properties

Compound Namehex-2-ynyl octanoate
PubChem CID175943917
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namehex-2-ynyl octanoate
SMILESCCCC#CCOC(=O)CCCCCCC
InChIInChI=1S/C14H24O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-7,9-10,12-13H2,1-2H3
InChIKeyKQHIWVSJBCJHSF-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
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

hept-2-ynyl hexanoate
CID 175496353
6-hydroxyhexa-2,4-diynyl heptadecanoate
CID 13262583
non-2-ynyl 8-(2-hydroxyethylamino)octanoate
CID 164552768
hex-2-ynyl hexaneperoxoate
CID 175496531
3-octanoyloxyprop-2-ynyl octanoate
CID 88686689
4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate
CID 71382780
4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
CID 91702016
5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706986
1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate
CID 91706742
dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 169281361
hydroxymethyl tetratriacontanoate
CID 141312892
hydroxymethyl nonanoate
CID 118275970

Frequently Asked Questions

What is the IUPAC name of hex-2-ynyl octanoate?
The IUPAC name of hex-2-ynyl octanoate (CID 175943917) is hex-2-ynyl octanoate.
What is the SMILES notation for hex-2-ynyl octanoate?
The canonical SMILES for hex-2-ynyl octanoate is CCCC#CCOC(=O)CCCCCCC.
What is the InChIKey of hex-2-ynyl octanoate?
The InChIKey is KQHIWVSJBCJHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-7,9-10,12-13H2,1-2H3.
What are the key properties of hex-2-ynyl octanoate?
hex-2-ynyl octanoate has a molecular weight of 224.34 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-ynyl octanoate is sourced from PubChem (CID 175943917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).