5-cyclopropylpentyl tetradecanoate

C22H42O2 — CID 21445891

IUPAC5-cyclopropylpentyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCC1CC1
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-22(23)24-20-15-12-13-16-21-18-19-21/h21H,2-20H2,1H3
InChIKeyNMVJFPASNHSBKL-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.20
Rot. Bonds18

About 5-cyclopropylpentyl tetradecanoate

5-cyclopropylpentyl tetradecanoate (PubChem CID 21445891) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 5-cyclopropylpentyl tetradecanoate.

Molecular Properties

Compound Name5-cyclopropylpentyl tetradecanoate
PubChem CID21445891
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name5-cyclopropylpentyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCC1CC1
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-22(23)24-20-15-12-13-16-21-18-19-21/h21H,2-20H2,1H3
InChIKeyNMVJFPASNHSBKL-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-cyclopropylnonyl hexanoate
CID 21445837
13-cyclopropyltridecyl pentanoate
CID 54121613
9-cyclopropylnonyl butanoate
CID 21445863
7-cyclopropylheptyl (Z)-dodec-7-enoate
CID 70636355
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
4-cyclopropylbutyl 4-cyclopropylbutanoate
CID 22905862
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688
1-O-heptyl 7-O-undecyl heptanedioate
CID 91718424
docosyl tridecanoate
CID 141251166

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropylpentyl tetradecanoate?
The IUPAC name of 5-cyclopropylpentyl tetradecanoate (CID 21445891) is 5-cyclopropylpentyl tetradecanoate.
What is the SMILES notation for 5-cyclopropylpentyl tetradecanoate?
The canonical SMILES for 5-cyclopropylpentyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCCCCC1CC1.
What is the InChIKey of 5-cyclopropylpentyl tetradecanoate?
The InChIKey is NMVJFPASNHSBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-22(23)24-20-15-12-13-16-21-18-19-21/h21H,2-20H2,1H3.
What are the key properties of 5-cyclopropylpentyl tetradecanoate?
5-cyclopropylpentyl tetradecanoate has a molecular weight of 338.58 g/mol, XLogP of 7.20, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropylpentyl tetradecanoate is sourced from PubChem (CID 21445891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).