4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate

C24H38O3 — CID 123765780

IUPAC4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate
SMILESC=C=CCC(C(=O)CC)C(C=C)CCC(=O)OCCCCC1CCCCC1
InChIInChI=1S/C24H38O3/c1-4-7-16-22(23(25)6-3)21(5-2)17-18-24(26)27-19-12-11-15-20-13-9-8-10-14-20/h5,7,20-22H,1-2,6,8-19H2,3H3
InChIKeyDWTKFZJCKMBWOU-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.19
Rot. Bonds14

About 4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate

4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate (PubChem CID 123765780) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate.

Molecular Properties

Compound Name4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate
PubChem CID123765780
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate
SMILESC=C=CCC(C(=O)CC)C(C=C)CCC(=O)OCCCCC1CCCCC1
InChIInChI=1S/C24H38O3/c1-4-7-16-22(23(25)6-3)21(5-2)17-18-24(26)27-19-12-11-15-20-13-9-8-10-14-20/h5,7,20-22H,1-2,6,8-19H2,3H3
InChIKeyDWTKFZJCKMBWOU-UHFFFAOYSA-N
XLogP6.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cycloheptylbutyl butanoate
CID 54174835
butyl 4-cyclopentylbutanoate
CID 175866077
9-cyclopropylnonyl butanoate
CID 21445863
4-cyclohexylbutyl 4-iminobutanoate
CID 144709601
4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate
CID 123880490
4-cyclopropylbutyl 4-cyclopropylbutanoate
CID 22905862
13-cyclopropyltridecyl pentanoate
CID 54121613
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827
2-cyclopentylethyl butanoate
CID 142409115
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate?
The IUPAC name of 4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate (CID 123765780) is 4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate.
What is the SMILES notation for 4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate?
The canonical SMILES for 4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate is C=C=CCC(C(=O)CC)C(C=C)CCC(=O)OCCCCC1CCCCC1.
What is the InChIKey of 4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate?
The InChIKey is DWTKFZJCKMBWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-4-7-16-22(23(25)6-3)21(5-2)17-18-24(26)27-19-12-11-15-20-13-9-8-10-14-20/h5,7,20-22H,1-2,6,8-19H2,3H3.
What are the key properties of 4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate?
4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate has a molecular weight of 374.57 g/mol, XLogP of 6.19, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate is sourced from PubChem (CID 123765780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).