3-octanoyloxyprop-2-ynyl octanoate

C19H32O4 — CID 88686689

IUPAC3-octanoyloxyprop-2-ynyl octanoate
SMILESCCCCCCCC(=O)OC#CCOC(=O)CCCCCCC
InChIInChI=1S/C19H32O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-12,14-16H2,1-2H3
InChIKeyPQPJTWGGTZJANH-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.75
Rot. Bonds13

About 3-octanoyloxyprop-2-ynyl octanoate

3-octanoyloxyprop-2-ynyl octanoate (PubChem CID 88686689) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 3-octanoyloxyprop-2-ynyl octanoate.

Molecular Properties

Compound Name3-octanoyloxyprop-2-ynyl octanoate
PubChem CID88686689
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name3-octanoyloxyprop-2-ynyl octanoate
SMILESCCCCCCCC(=O)OC#CCOC(=O)CCCCCCC
InChIInChI=1S/C19H32O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-12,14-16H2,1-2H3
InChIKeyPQPJTWGGTZJANH-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

hex-2-ynyl octanoate
CID 175943917
hept-2-ynyl hexanoate
CID 175496353
6-hydroxyhexa-2,4-diynyl heptadecanoate
CID 13262583
4-hydroxybuta-1,3-diynyl hexadecanoate
CID 140569832
(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
CID 169440171
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ethyl undecanoate
CID 12327
4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate
CID 71382780

Frequently Asked Questions

What is the IUPAC name of 3-octanoyloxyprop-2-ynyl octanoate?
The IUPAC name of 3-octanoyloxyprop-2-ynyl octanoate (CID 88686689) is 3-octanoyloxyprop-2-ynyl octanoate.
What is the SMILES notation for 3-octanoyloxyprop-2-ynyl octanoate?
The canonical SMILES for 3-octanoyloxyprop-2-ynyl octanoate is CCCCCCCC(=O)OC#CCOC(=O)CCCCCCC.
What is the InChIKey of 3-octanoyloxyprop-2-ynyl octanoate?
The InChIKey is PQPJTWGGTZJANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-12,14-16H2,1-2H3.
What are the key properties of 3-octanoyloxyprop-2-ynyl octanoate?
3-octanoyloxyprop-2-ynyl octanoate has a molecular weight of 324.46 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octanoyloxyprop-2-ynyl octanoate is sourced from PubChem (CID 88686689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).