4-cycloheptylbutyl butanoate

C15H28O2 — CID 54174835

IUPAC4-cycloheptylbutyl butanoate
SMILESCCCC(=O)OCCCCC1CCCCCC1
InChIInChI=1S/C15H28O2/c1-2-9-15(16)17-13-8-7-12-14-10-5-3-4-6-11-14/h14H,2-13H2,1H3
InChIKeyBCTYQQURLGANBX-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.47
Rot. Bonds7

About 4-cycloheptylbutyl butanoate

4-cycloheptylbutyl butanoate (PubChem CID 54174835) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 4-cycloheptylbutyl butanoate.

Molecular Properties

Compound Name4-cycloheptylbutyl butanoate
PubChem CID54174835
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name4-cycloheptylbutyl butanoate
SMILESCCCC(=O)OCCCCC1CCCCCC1
InChIInChI=1S/C15H28O2/c1-2-9-15(16)17-13-8-7-12-14-10-5-3-4-6-11-14/h14H,2-13H2,1H3
InChIKeyBCTYQQURLGANBX-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.47
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 butanoate
CID 21445863
2-cyclopentylethyl butanoate
CID 142409115
butyl 4-cyclopentylbutanoate
CID 175866077
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827
13-cyclopropyltridecyl pentanoate
CID 54121613
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
propyl 3-cyclopentylpropanoate
CID 43389546
4-cyclopropylbutyl 4-cyclopropylbutanoate
CID 22905862
3-(butylamino)propyl 3-cyclohexylpropanoate
CID 82532321
4-cyclohexylbutyl 4-iminobutanoate
CID 144709601
8-cyclohexyloctan-4-one
CID 143863986

Frequently Asked Questions

What is the IUPAC name of 4-cycloheptylbutyl butanoate?
The IUPAC name of 4-cycloheptylbutyl butanoate (CID 54174835) is 4-cycloheptylbutyl butanoate.
What is the SMILES notation for 4-cycloheptylbutyl butanoate?
The canonical SMILES for 4-cycloheptylbutyl butanoate is CCCC(=O)OCCCCC1CCCCCC1.
What is the InChIKey of 4-cycloheptylbutyl butanoate?
The InChIKey is BCTYQQURLGANBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-2-9-15(16)17-13-8-7-12-14-10-5-3-4-6-11-14/h14H,2-13H2,1H3.
What are the key properties of 4-cycloheptylbutyl butanoate?
4-cycloheptylbutyl butanoate has a molecular weight of 240.39 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptylbutyl butanoate is sourced from PubChem (CID 54174835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).