(4-heptylphenyl) 4-decoxybenzoate

C30H44O3 — CID 19992749

IUPAC(4-heptylphenyl) 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C30H44O3/c1-3-5-7-9-10-11-13-15-25-32-28-23-19-27(20-24-28)30(31)33-29-21-17-26(18-22-29)16-14-12-8-6-4-2/h17-24H,3-16,25H2,1-2H3
InChIKeyALTGZFPJBMKFGG-UHFFFAOYSA-N
MW452.68 g/mol
LogP8.94
Rot. Bonds18

About (4-heptylphenyl) 4-decoxybenzoate

(4-heptylphenyl) 4-decoxybenzoate (PubChem CID 19992749) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (4-heptylphenyl) 4-decoxybenzoate.

Molecular Properties

Compound Name(4-heptylphenyl) 4-decoxybenzoate
PubChem CID19992749
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(4-heptylphenyl) 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C30H44O3/c1-3-5-7-9-10-11-13-15-25-32-28-23-19-27(20-24-28)30(31)33-29-21-17-26(18-22-29)16-14-12-8-6-4-2/h17-24H,3-16,25H2,1-2H3
InChIKeyALTGZFPJBMKFGG-UHFFFAOYSA-N
XLogP8.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of (4-heptylphenyl) 4-decoxybenzoate?
The IUPAC name of (4-heptylphenyl) 4-decoxybenzoate (CID 19992749) is (4-heptylphenyl) 4-decoxybenzoate.
What is the SMILES notation for (4-heptylphenyl) 4-decoxybenzoate?
The canonical SMILES for (4-heptylphenyl) 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of (4-heptylphenyl) 4-decoxybenzoate?
The InChIKey is ALTGZFPJBMKFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3/c1-3-5-7-9-10-11-13-15-25-32-28-23-19-27(20-24-28)30(31)33-29-21-17-26(18-22-29)16-14-12-8-6-4-2/h17-24H,3-16,25H2,1-2H3.
What are the key properties of (4-heptylphenyl) 4-decoxybenzoate?
(4-heptylphenyl) 4-decoxybenzoate has a molecular weight of 452.68 g/mol, XLogP of 8.94, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptylphenyl) 4-decoxybenzoate is sourced from PubChem (CID 19992749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).