heptyl 4-butylbenzoate

C18H28O2 — CID 530533

IUPACheptyl 4-butylbenzoate
SMILESCCCCCCCOC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C18H28O2/c1-3-5-7-8-9-15-20-18(19)17-13-11-16(12-14-17)10-6-4-2/h11-14H,3-10,15H2,1-2H3
InChIKeyNJLHIWNIWNPENN-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.16
Rot. Bonds10

About heptyl 4-butylbenzoate

heptyl 4-butylbenzoate (PubChem CID 530533) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is heptyl 4-butylbenzoate.

Molecular Properties

Compound Nameheptyl 4-butylbenzoate
PubChem CID530533
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameheptyl 4-butylbenzoate
SMILESCCCCCCCOC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C18H28O2/c1-3-5-7-8-9-15-20-18(19)17-13-11-16(12-14-17)10-6-4-2/h11-14H,3-10,15H2,1-2H3
InChIKeyNJLHIWNIWNPENN-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.16
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

hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
ethyl 4-octylbenzoate
CID 19591720
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
tetradecyl 4-aminobenzoate
CID 66970570
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of heptyl 4-butylbenzoate?
The IUPAC name of heptyl 4-butylbenzoate (CID 530533) is heptyl 4-butylbenzoate.
What is the SMILES notation for heptyl 4-butylbenzoate?
The canonical SMILES for heptyl 4-butylbenzoate is CCCCCCCOC(=O)c1ccc(CCCC)cc1.
What is the InChIKey of heptyl 4-butylbenzoate?
The InChIKey is NJLHIWNIWNPENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-5-7-8-9-15-20-18(19)17-13-11-16(12-14-17)10-6-4-2/h11-14H,3-10,15H2,1-2H3.
What are the key properties of heptyl 4-butylbenzoate?
heptyl 4-butylbenzoate has a molecular weight of 276.42 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-butylbenzoate is sourced from PubChem (CID 530533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).