13-cyclopropyltridecyl pentanoate

C21H40O2 — CID 54121613

IUPAC13-cyclopropyltridecyl pentanoate
SMILESCCCCC(=O)OCCCCCCCCCCCCCC1CC1
InChIInChI=1S/C21H40O2/c1-2-3-16-21(22)23-19-14-12-10-8-6-4-5-7-9-11-13-15-20-17-18-20/h20H,2-19H2,1H3
InChIKeyNOCJHUBEFXWWPG-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.81
Rot. Bonds17

About 13-cyclopropyltridecyl pentanoate

13-cyclopropyltridecyl pentanoate (PubChem CID 54121613) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 13-cyclopropyltridecyl pentanoate.

Molecular Properties

Compound Name13-cyclopropyltridecyl pentanoate
PubChem CID54121613
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name13-cyclopropyltridecyl pentanoate
SMILESCCCCC(=O)OCCCCCCCCCCCCCC1CC1
InChIInChI=1S/C21H40O2/c1-2-3-16-21(22)23-19-14-12-10-8-6-4-5-7-9-11-13-15-20-17-18-20/h20H,2-19H2,1H3
InChIKeyNOCJHUBEFXWWPG-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.81
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
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl butanoate
CID 21445863
4-cyclopropylbutyl 4-cyclopropylbutanoate
CID 22905862
7-cyclopropylheptyl (Z)-dodec-7-enoate
CID 70636355
butyl 4-cyclopentylbutanoate
CID 175866077
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
4-cycloheptylbutyl butanoate
CID 54174835
nonyl pentanoate
CID 568602
3-cyclopropylpropyl 2-undecoxyacetate
CID 21427229
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904

Frequently Asked Questions

What is the IUPAC name of 13-cyclopropyltridecyl pentanoate?
The IUPAC name of 13-cyclopropyltridecyl pentanoate (CID 54121613) is 13-cyclopropyltridecyl pentanoate.
What is the SMILES notation for 13-cyclopropyltridecyl pentanoate?
The canonical SMILES for 13-cyclopropyltridecyl pentanoate is CCCCC(=O)OCCCCCCCCCCCCCC1CC1.
What is the InChIKey of 13-cyclopropyltridecyl pentanoate?
The InChIKey is NOCJHUBEFXWWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-2-3-16-21(22)23-19-14-12-10-8-6-4-5-7-9-11-13-15-20-17-18-20/h20H,2-19H2,1H3.
What are the key properties of 13-cyclopropyltridecyl pentanoate?
13-cyclopropyltridecyl pentanoate has a molecular weight of 324.55 g/mol, XLogP of 6.81, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclopropyltridecyl pentanoate is sourced from PubChem (CID 54121613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).