3,3-dihydroxypropyl octanoate

C11H22O4 — CID 57097906

IUPAC3,3-dihydroxypropyl octanoate
SMILESCCCCCCCC(=O)OCCC(O)O
InChIInChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-8-10(12)13/h10,12-13H,2-9H2,1H3
InChIKeyWYSYVCFOCUKPLH-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.59
Rot. Bonds9

About 3,3-dihydroxypropyl octanoate

3,3-dihydroxypropyl octanoate (PubChem CID 57097906) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 3,3-dihydroxypropyl octanoate.

Molecular Properties

Compound Name3,3-dihydroxypropyl octanoate
PubChem CID57097906
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name3,3-dihydroxypropyl octanoate
SMILESCCCCCCCC(=O)OCCC(O)O
InChIInChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-8-10(12)13/h10,12-13H,2-9H2,1H3
InChIKeyWYSYVCFOCUKPLH-UHFFFAOYSA-N
XLogP1.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hydroxyheptyl octanoate
CID 54307243
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
2-henicosanoyloxyethyl henicosanoate
CID 54483902
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
bis(3-methyltetradecyl) hexanedioate
CID 177339640
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl octanoate?
The IUPAC name of 3,3-dihydroxypropyl octanoate (CID 57097906) is 3,3-dihydroxypropyl octanoate.
What is the SMILES notation for 3,3-dihydroxypropyl octanoate?
The canonical SMILES for 3,3-dihydroxypropyl octanoate is CCCCCCCC(=O)OCCC(O)O.
What is the InChIKey of 3,3-dihydroxypropyl octanoate?
The InChIKey is WYSYVCFOCUKPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-8-10(12)13/h10,12-13H,2-9H2,1H3.
What are the key properties of 3,3-dihydroxypropyl octanoate?
3,3-dihydroxypropyl octanoate has a molecular weight of 218.29 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypropyl octanoate is sourced from PubChem (CID 57097906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).