2-[5-(4-methoxyphenyl)pentyl]octanoic acid

C20H32O3 — CID 139937458

IUPAC2-[5-(4-methoxyphenyl)pentyl]octanoic acid
SMILESCCCCCCC(CCCCCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C20H32O3/c1-3-4-5-8-11-18(20(21)22)12-9-6-7-10-17-13-15-19(23-2)16-14-17/h13-16,18H,3-12H2,1-2H3,(H,21,22)
InChIKeyJPNOLCMJNJDJEY-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.47
Rot. Bonds13

About 2-[5-(4-methoxyphenyl)pentyl]octanoic acid

2-[5-(4-methoxyphenyl)pentyl]octanoic acid (PubChem CID 139937458) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)pentyl]octanoic acid.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)pentyl]octanoic acid
PubChem CID139937458
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-[5-(4-methoxyphenyl)pentyl]octanoic acid
SMILESCCCCCCC(CCCCCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C20H32O3/c1-3-4-5-8-11-18(20(21)22)12-9-6-7-10-17-13-15-19(23-2)16-14-17/h13-16,18H,3-12H2,1-2H3,(H,21,22)
InChIKeyJPNOLCMJNJDJEY-UHFFFAOYSA-N
XLogP5.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
3-[(4-methoxyphenyl)methyl]hexadecan-2-one
CID 70021103
7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
CID 139937457
2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 23157957
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
1-(4-methoxyphenyl)nonan-3-ol
CID 65444716
2-(4-octylphenoxy)propanoic acid
CID 158773320
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
8-(4-methoxyphenyl)octan-4-amine
CID 65442846
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)pentyl]octanoic acid?
The IUPAC name of 2-[5-(4-methoxyphenyl)pentyl]octanoic acid (CID 139937458) is 2-[5-(4-methoxyphenyl)pentyl]octanoic acid.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)pentyl]octanoic acid?
The canonical SMILES for 2-[5-(4-methoxyphenyl)pentyl]octanoic acid is CCCCCCC(CCCCCc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[5-(4-methoxyphenyl)pentyl]octanoic acid?
The InChIKey is JPNOLCMJNJDJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-4-5-8-11-18(20(21)22)12-9-6-7-10-17-13-15-19(23-2)16-14-17/h13-16,18H,3-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-(4-methoxyphenyl)pentyl]octanoic acid?
2-[5-(4-methoxyphenyl)pentyl]octanoic acid has a molecular weight of 320.47 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)pentyl]octanoic acid is sourced from PubChem (CID 139937458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).