3-phenylpentyl 2-methylbenzoate

C19H22O2 — CID 139831989

IUPAC3-phenylpentyl 2-methylbenzoate
SMILESCCC(CCOC(=O)c1ccccc1C)c1ccccc1
InChIInChI=1S/C19H22O2/c1-3-16(17-10-5-4-6-11-17)13-14-21-19(20)18-12-8-7-9-15(18)2/h4-12,16H,3,13-14H2,1-2H3
InChIKeyQYXSCXLXGIHLBF-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.74
Rot. Bonds6

About 3-phenylpentyl 2-methylbenzoate

3-phenylpentyl 2-methylbenzoate (PubChem CID 139831989) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-phenylpentyl 2-methylbenzoate.

Molecular Properties

Compound Name3-phenylpentyl 2-methylbenzoate
PubChem CID139831989
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name3-phenylpentyl 2-methylbenzoate
SMILESCCC(CCOC(=O)c1ccccc1C)c1ccccc1
InChIInChI=1S/C19H22O2/c1-3-16(17-10-5-4-6-11-17)13-14-21-19(20)18-12-8-7-9-15(18)2/h4-12,16H,3,13-14H2,1-2H3
InChIKeyQYXSCXLXGIHLBF-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propyl 2-methylbenzoate
CID 23432654
4-methylpentyl 2-methylbenzoate
CID 576918
1-aminopropyl 2-methylbenzoate
CID 174943529
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
tridecyl 2-methylbenzoate
CID 530568
3-chloropropyl 2-methylbenzoate
CID 101290040
7-phenylnonyl hydrogen carbonate
CID 67180430
2-cyanoethyl 2-methylbenzoate
CID 123131097
4-oxopentyl 2-methylbenzoate
CID 78846435
propan-2-yl 4-phenylhexanoate
CID 144552078
2-ethylbenzoic acid;ethyl 2-methylbenzoate
CID 175978347
2-nonoxyethyl 2-methylbenzoate
CID 140608638

Frequently Asked Questions

What is the IUPAC name of 3-phenylpentyl 2-methylbenzoate?
The IUPAC name of 3-phenylpentyl 2-methylbenzoate (CID 139831989) is 3-phenylpentyl 2-methylbenzoate.
What is the SMILES notation for 3-phenylpentyl 2-methylbenzoate?
The canonical SMILES for 3-phenylpentyl 2-methylbenzoate is CCC(CCOC(=O)c1ccccc1C)c1ccccc1.
What is the InChIKey of 3-phenylpentyl 2-methylbenzoate?
The InChIKey is QYXSCXLXGIHLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-3-16(17-10-5-4-6-11-17)13-14-21-19(20)18-12-8-7-9-15(18)2/h4-12,16H,3,13-14H2,1-2H3.
What are the key properties of 3-phenylpentyl 2-methylbenzoate?
3-phenylpentyl 2-methylbenzoate has a molecular weight of 282.38 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpentyl 2-methylbenzoate is sourced from PubChem (CID 139831989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).