2-pentyl-2-phenoxyheptanoic acid

C18H28O3 — CID 150989456

IUPAC2-pentyl-2-phenoxyheptanoic acid
SMILESCCCCCC(CCCCC)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C18H28O3/c1-3-5-10-14-18(17(19)20,15-11-6-4-2)21-16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3,(H,19,20)
InChIKeyLRUOKTVHUOMJJU-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.05
Rot. Bonds11

About 2-pentyl-2-phenoxyheptanoic acid

2-pentyl-2-phenoxyheptanoic acid (PubChem CID 150989456) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-pentyl-2-phenoxyheptanoic acid.

Molecular Properties

Compound Name2-pentyl-2-phenoxyheptanoic acid
PubChem CID150989456
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-pentyl-2-phenoxyheptanoic acid
SMILESCCCCCC(CCCCC)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C18H28O3/c1-3-5-10-14-18(17(19)20,15-11-6-4-2)21-16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3,(H,19,20)
InChIKeyLRUOKTVHUOMJJU-UHFFFAOYSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.05
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

(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid
CID 67329691
2-phenoxy-2-propoxyhexadecanoic acid
CID 175401556
2-ethoxy-2-(2-phenoxyethyl)nonanoic acid
CID 151537515
1,1-diphenoxydecoxybenzene
CID 150135541
2-phenoxyheptan-2-yl carbamate
CID 70560200
2-(2-ethoxyethoxy)-2-phenoxyundecanoic acid
CID 122610864
2-fluoro-2-phenoxypentanoic acid
CID 70113612
(2-methyl-3-propan-2-yldodecan-3-yl)oxybenzene
CID 150202731
dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989450
2-(1,1-diphenoxynonyl)phenol
CID 66866946
2,2-diphenoxybutanoic acid
CID 159827255
phenyl hexapentacontanoate
CID 139682998

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-2-phenoxyheptanoic acid?
The IUPAC name of 2-pentyl-2-phenoxyheptanoic acid (CID 150989456) is 2-pentyl-2-phenoxyheptanoic acid.
What is the SMILES notation for 2-pentyl-2-phenoxyheptanoic acid?
The canonical SMILES for 2-pentyl-2-phenoxyheptanoic acid is CCCCCC(CCCCC)(Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-pentyl-2-phenoxyheptanoic acid?
The InChIKey is LRUOKTVHUOMJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-5-10-14-18(17(19)20,15-11-6-4-2)21-16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3,(H,19,20).
What are the key properties of 2-pentyl-2-phenoxyheptanoic acid?
2-pentyl-2-phenoxyheptanoic acid has a molecular weight of 292.42 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-2-phenoxyheptanoic acid is sourced from PubChem (CID 150989456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).