9-cyclopropylnonyl butanoate

C16H30O2 — CID 21445863

IUPAC9-cyclopropylnonyl butanoate
SMILESCCCC(=O)OCCCCCCCCCC1CC1
InChIInChI=1S/C16H30O2/c1-2-10-16(17)18-14-9-7-5-3-4-6-8-11-15-12-13-15/h15H,2-14H2,1H3
InChIKeyUHKMEHDODJJMTM-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.86
Rot. Bonds12

About 9-cyclopropylnonyl butanoate

9-cyclopropylnonyl butanoate (PubChem CID 21445863) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 9-cyclopropylnonyl butanoate.

Molecular Properties

Compound Name9-cyclopropylnonyl butanoate
PubChem CID21445863
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name9-cyclopropylnonyl butanoate
SMILESCCCC(=O)OCCCCCCCCCC1CC1
InChIInChI=1S/C16H30O2/c1-2-10-16(17)18-14-9-7-5-3-4-6-8-11-15-12-13-15/h15H,2-14H2,1H3
InChIKeyUHKMEHDODJJMTM-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.86
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

13-cyclopropyltridecyl pentanoate
CID 54121613
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
4-cycloheptylbutyl butanoate
CID 54174835
4-cyclopropylbutyl 4-cyclopropylbutanoate
CID 22905862
7-cyclopropylheptyl (Z)-dodec-7-enoate
CID 70636355
2-cyclopentylethyl butanoate
CID 142409115
pentadecyl butanoate
CID 560582
3-cyclopropylpropyl 2-undecoxyacetate
CID 21427229
butyl 4-cyclopentylbutanoate
CID 175866077
butane;dodecyl butanoate
CID 91569021
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylnonyl butanoate?
The IUPAC name of 9-cyclopropylnonyl butanoate (CID 21445863) is 9-cyclopropylnonyl butanoate.
What is the SMILES notation for 9-cyclopropylnonyl butanoate?
The canonical SMILES for 9-cyclopropylnonyl butanoate is CCCC(=O)OCCCCCCCCCC1CC1.
What is the InChIKey of 9-cyclopropylnonyl butanoate?
The InChIKey is UHKMEHDODJJMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-2-10-16(17)18-14-9-7-5-3-4-6-8-11-15-12-13-15/h15H,2-14H2,1H3.
What are the key properties of 9-cyclopropylnonyl butanoate?
9-cyclopropylnonyl butanoate has a molecular weight of 254.41 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylnonyl butanoate is sourced from PubChem (CID 21445863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).