triacontyl 4-methylbenzoate

C38H68O2 — CID 151561667

IUPACtriacontyl 4-methylbenzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C38H68O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35-40-38(39)37-33-31-36(2)32-34-37/h31-34H,3-30,35H2,1-2H3
InChIKeyQCOZVCUDMZTWMO-UHFFFAOYSA-N
MW556.96 g/mol
LogP13.09
Rot. Bonds30

About triacontyl 4-methylbenzoate

triacontyl 4-methylbenzoate (PubChem CID 151561667) has the molecular formula C38H68O2 and a molecular weight of 556.96 g/mol. Its IUPAC name is triacontyl 4-methylbenzoate.

Molecular Properties

Compound Nametriacontyl 4-methylbenzoate
PubChem CID151561667
Molecular FormulaC38H68O2
Molecular Weight556.96 g/mol
Exact Mass556.52
IUPAC Nametriacontyl 4-methylbenzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C38H68O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35-40-38(39)37-33-31-36(2)32-34-37/h31-34H,3-30,35H2,1-2H3
InChIKeyQCOZVCUDMZTWMO-UHFFFAOYSA-N
XLogP13.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.96
LogP ≤ 513.09
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

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
5-oxononyl 4-methylbenzoate
CID 102035824
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
tetradecyl 4-aminobenzoate
CID 66970570
hexadecyl 4-iodobenzoate
CID 68623259
octadecyl 4-bromobenzoate
CID 543643
butane;docosyl 4-hydroxybenzoate
CID 175271638
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
hexyl benzoate
CID 23235
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063

Frequently Asked Questions

What is the IUPAC name of triacontyl 4-methylbenzoate?
The IUPAC name of triacontyl 4-methylbenzoate (CID 151561667) is triacontyl 4-methylbenzoate.
What is the SMILES notation for triacontyl 4-methylbenzoate?
The canonical SMILES for triacontyl 4-methylbenzoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C)cc1.
What is the InChIKey of triacontyl 4-methylbenzoate?
The InChIKey is QCOZVCUDMZTWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35-40-38(39)37-33-31-36(2)32-34-37/h31-34H,3-30,35H2,1-2H3.
What are the key properties of triacontyl 4-methylbenzoate?
triacontyl 4-methylbenzoate has a molecular weight of 556.96 g/mol, XLogP of 13.09, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triacontyl 4-methylbenzoate is sourced from PubChem (CID 151561667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).