2-(4-methoxyphenyl)hexanoate

C13H17O3- — CID 19815864

IUPAC2-(4-methoxyphenyl)hexanoate
SMILESCCCCC(C(=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C13H18O3/c1-3-4-5-12(13(14)15)10-6-8-11(16-2)9-7-10/h6-9,12H,3-5H2,1-2H3,(H,14,15)/p-1
InChIKeyNYVNBHFVOJOEIG-UHFFFAOYSA-M
MW221.28 g/mol
LogP1.72
Rot. Bonds6

About 2-(4-methoxyphenyl)hexanoate

2-(4-methoxyphenyl)hexanoate (PubChem CID 19815864) has the molecular formula C13H17O3- and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)hexanoate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)hexanoate
PubChem CID19815864
Molecular FormulaC13H17O3-
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name2-(4-methoxyphenyl)hexanoate
SMILESCCCCC(C(=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C13H18O3/c1-3-4-5-12(13(14)15)10-6-8-11(16-2)9-7-10/h6-9,12H,3-5H2,1-2H3,(H,14,15)/p-1
InChIKeyNYVNBHFVOJOEIG-UHFFFAOYSA-M
XLogP1.72
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-methoxyphenyl)butanedioate
CID 6941687
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
2-phenyloctadecanoate
CID 22742145
2-ethylhexyl 3-hydroxy-2-(4-methoxyphenyl)propanoate
CID 66702251
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
4-(2-butoxyethoxy)-2-(4-methoxyphenoxy)butanoate
CID 57360215
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid
CID 56984986
(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid
CID 120614449
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
1-methoxy-4-(2-methylheptan-3-yl)benzene
CID 54213021

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)hexanoate?
The IUPAC name of 2-(4-methoxyphenyl)hexanoate (CID 19815864) is 2-(4-methoxyphenyl)hexanoate.
What is the SMILES notation for 2-(4-methoxyphenyl)hexanoate?
The canonical SMILES for 2-(4-methoxyphenyl)hexanoate is CCCCC(C(=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)hexanoate?
The InChIKey is NYVNBHFVOJOEIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-12(13(14)15)10-6-8-11(16-2)9-7-10/h6-9,12H,3-5H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 2-(4-methoxyphenyl)hexanoate?
2-(4-methoxyphenyl)hexanoate has a molecular weight of 221.28 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)hexanoate is sourced from PubChem (CID 19815864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).