heptyl 4-(4-heptoxycarbonylphenyl)benzoate

C28H38O4 — CID 15378965

IUPACheptyl 4-(4-heptoxycarbonylphenyl)benzoate
SMILESCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-3-5-7-9-11-21-31-27(29)25-17-13-23(14-18-25)24-15-19-26(20-16-24)28(30)32-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3
InChIKeyFZHRFXVOMMSJKS-UHFFFAOYSA-N
MW438.61 g/mol
LogP7.61
Rot. Bonds15

About heptyl 4-(4-heptoxycarbonylphenyl)benzoate

heptyl 4-(4-heptoxycarbonylphenyl)benzoate (PubChem CID 15378965) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is heptyl 4-(4-heptoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Nameheptyl 4-(4-heptoxycarbonylphenyl)benzoate
PubChem CID15378965
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Nameheptyl 4-(4-heptoxycarbonylphenyl)benzoate
SMILESCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-3-5-7-9-11-21-31-27(29)25-17-13-23(14-18-25)24-15-19-26(20-16-24)28(30)32-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3
InChIKeyFZHRFXVOMMSJKS-UHFFFAOYSA-N
XLogP7.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Diisobutyl phthalate
CID 6782
Methyl Benzoate
CID 7150
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Dimethyl terephthalate
CID 8441
Di(2-ethylhexyl) phthalate
CID 8343
di-N-Octyl Phthalate
CID 8346

Frequently Asked Questions

What is the IUPAC name of heptyl 4-(4-heptoxycarbonylphenyl)benzoate?
The IUPAC name of heptyl 4-(4-heptoxycarbonylphenyl)benzoate (CID 15378965) is heptyl 4-(4-heptoxycarbonylphenyl)benzoate.
What is the SMILES notation for heptyl 4-(4-heptoxycarbonylphenyl)benzoate?
The canonical SMILES for heptyl 4-(4-heptoxycarbonylphenyl)benzoate is CCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCC)cc2)cc1.
What is the InChIKey of heptyl 4-(4-heptoxycarbonylphenyl)benzoate?
The InChIKey is FZHRFXVOMMSJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-3-5-7-9-11-21-31-27(29)25-17-13-23(14-18-25)24-15-19-26(20-16-24)28(30)32-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3.
What are the key properties of heptyl 4-(4-heptoxycarbonylphenyl)benzoate?
heptyl 4-(4-heptoxycarbonylphenyl)benzoate has a molecular weight of 438.61 g/mol, XLogP of 7.61, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-(4-heptoxycarbonylphenyl)benzoate is sourced from PubChem (CID 15378965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).