heptadecyl 3-methylbenzoate

C25H42O2 — CID 530478

IUPACheptadecyl 3-methylbenzoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1cccc(C)c1
InChIInChI=1S/C25H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-25(26)24-20-18-19-23(2)22-24/h18-20,22H,3-17,21H2,1-2H3
InChIKeyGWRNAFAWUNRDOT-UHFFFAOYSA-N
MW374.61 g/mol
LogP8.02
Rot. Bonds17

About heptadecyl 3-methylbenzoate

heptadecyl 3-methylbenzoate (PubChem CID 530478) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is heptadecyl 3-methylbenzoate.

Molecular Properties

Compound Nameheptadecyl 3-methylbenzoate
PubChem CID530478
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Nameheptadecyl 3-methylbenzoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1cccc(C)c1
InChIInChI=1S/C25H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-25(26)24-20-18-19-23(2)22-24/h18-20,22H,3-17,21H2,1-2H3
InChIKeyGWRNAFAWUNRDOT-UHFFFAOYSA-N
XLogP8.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 58.02
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-1,3-dicarboxylate
CID 102084318
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
tetradecyl 3-aminobenzoate
CID 139931873
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779
octyl 3-chlorobenzoate
CID 527808
heptadecyl 3-fluorobenzoate
CID 588123
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
hexyl 3-(aminomethyl)benzoate
CID 61302496

Frequently Asked Questions

What is the IUPAC name of heptadecyl 3-methylbenzoate?
The IUPAC name of heptadecyl 3-methylbenzoate (CID 530478) is heptadecyl 3-methylbenzoate.
What is the SMILES notation for heptadecyl 3-methylbenzoate?
The canonical SMILES for heptadecyl 3-methylbenzoate is CCCCCCCCCCCCCCCCCOC(=O)c1cccc(C)c1.
What is the InChIKey of heptadecyl 3-methylbenzoate?
The InChIKey is GWRNAFAWUNRDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-25(26)24-20-18-19-23(2)22-24/h18-20,22H,3-17,21H2,1-2H3.
What are the key properties of heptadecyl 3-methylbenzoate?
heptadecyl 3-methylbenzoate has a molecular weight of 374.61 g/mol, XLogP of 8.02, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 3-methylbenzoate is sourced from PubChem (CID 530478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).