(3-methoxyphenyl)methyl pentanoate

C13H18O3 — CID 78789338

IUPAC(3-methoxyphenyl)methyl pentanoate
SMILESCCCCC(=O)OCc1cccc(OC)c1
InChIInChI=1S/C13H18O3/c1-3-4-8-13(14)16-10-11-6-5-7-12(9-11)15-2/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyKJPKIUSJKANCGY-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.93
Rot. Bonds6

About (3-methoxyphenyl)methyl pentanoate

(3-methoxyphenyl)methyl pentanoate (PubChem CID 78789338) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl pentanoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl pentanoate
PubChem CID78789338
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3-methoxyphenyl)methyl pentanoate
SMILESCCCCC(=O)OCc1cccc(OC)c1
InChIInChI=1S/C13H18O3/c1-3-4-8-13(14)16-10-11-6-5-7-12(9-11)15-2/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyKJPKIUSJKANCGY-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
(3-methoxyphenyl)methyl 6-aminohexanoate
CID 61280031
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
(3-methoxyphenyl)methyl 2-[(2-amino-2-oxoethyl)amino]acetate
CID 107436906
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
6-[(3-methoxyphenyl)methoxy]hexan-3-one
CID 106801987
(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate
CID 107825319

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl pentanoate?
The IUPAC name of (3-methoxyphenyl)methyl pentanoate (CID 78789338) is (3-methoxyphenyl)methyl pentanoate.
What is the SMILES notation for (3-methoxyphenyl)methyl pentanoate?
The canonical SMILES for (3-methoxyphenyl)methyl pentanoate is CCCCC(=O)OCc1cccc(OC)c1.
What is the InChIKey of (3-methoxyphenyl)methyl pentanoate?
The InChIKey is KJPKIUSJKANCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-8-13(14)16-10-11-6-5-7-12(9-11)15-2/h5-7,9H,3-4,8,10H2,1-2H3.
What are the key properties of (3-methoxyphenyl)methyl pentanoate?
(3-methoxyphenyl)methyl pentanoate has a molecular weight of 222.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl pentanoate is sourced from PubChem (CID 78789338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).