3-cyclopropylpropyl 2-undecoxyacetate

C19H36O3 — CID 21427229

IUPAC3-cyclopropylpropyl 2-undecoxyacetate
SMILESCCCCCCCCCCCOCC(=O)OCCCC1CC1
InChIInChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-15-21-17-19(20)22-16-11-12-18-13-14-18/h18H,2-17H2,1H3
InChIKeyLOISWQMXDAOUSD-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.27
Rot. Bonds16

About 3-cyclopropylpropyl 2-undecoxyacetate

3-cyclopropylpropyl 2-undecoxyacetate (PubChem CID 21427229) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 3-cyclopropylpropyl 2-undecoxyacetate.

Molecular Properties

Compound Name3-cyclopropylpropyl 2-undecoxyacetate
PubChem CID21427229
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name3-cyclopropylpropyl 2-undecoxyacetate
SMILESCCCCCCCCCCCOCC(=O)OCCCC1CC1
InChIInChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-15-21-17-19(20)22-16-11-12-18-13-14-18/h18H,2-17H2,1H3
InChIKeyLOISWQMXDAOUSD-UHFFFAOYSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-cyclopropylnonyl hexanoate
CID 21445837
5-cyclopropylpentyl tetradecanoate
CID 21445891
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
13-cyclopropyltridecyl pentanoate
CID 54121613
heptyl 2-(2-aminoethoxy)acetate
CID 79463419
9-cyclopropylnonyl butanoate
CID 21445863
heptyl 2-(2-methoxyethoxy)acetate
CID 18318708
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate
CID 57101682
tetradecyl 2-[2-(hydroxymethoxy)-2-oxoethoxy]acetate
CID 163950026
heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate
CID 91696026

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylpropyl 2-undecoxyacetate?
The IUPAC name of 3-cyclopropylpropyl 2-undecoxyacetate (CID 21427229) is 3-cyclopropylpropyl 2-undecoxyacetate.
What is the SMILES notation for 3-cyclopropylpropyl 2-undecoxyacetate?
The canonical SMILES for 3-cyclopropylpropyl 2-undecoxyacetate is CCCCCCCCCCCOCC(=O)OCCCC1CC1.
What is the InChIKey of 3-cyclopropylpropyl 2-undecoxyacetate?
The InChIKey is LOISWQMXDAOUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-15-21-17-19(20)22-16-11-12-18-13-14-18/h18H,2-17H2,1H3.
What are the key properties of 3-cyclopropylpropyl 2-undecoxyacetate?
3-cyclopropylpropyl 2-undecoxyacetate has a molecular weight of 312.49 g/mol, XLogP of 5.27, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylpropyl 2-undecoxyacetate is sourced from PubChem (CID 21427229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).