2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid

C25H38O3 — CID 54239066

IUPAC2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid
SMILESCCCCCCCCCC(Oc1ccc(C2=CCCCCCC2)cc1)C(=O)O
InChIInChI=1S/C25H38O3/c1-2-3-4-5-6-10-13-16-24(25(26)27)28-23-19-17-22(18-20-23)21-14-11-8-7-9-12-15-21/h14,17-20,24H,2-13,15-16H2,1H3,(H,26,27)
InChIKeyQORXOXZKIXNOFV-UHFFFAOYSA-N
MW386.58 g/mol
LogP7.40
Rot. Bonds12

About 2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid

2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid (PubChem CID 54239066) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid.

Molecular Properties

Compound Name2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid
PubChem CID54239066
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid
SMILESCCCCCCCCCC(Oc1ccc(C2=CCCCCCC2)cc1)C(=O)O
InChIInChI=1S/C25H38O3/c1-2-3-4-5-6-10-13-16-24(25(26)27)28-23-19-17-22(18-20-23)21-14-11-8-7-9-12-15-21/h14,17-20,24H,2-13,15-16H2,1H3,(H,26,27)
InChIKeyQORXOXZKIXNOFV-UHFFFAOYSA-N
XLogP7.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.40
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

ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate
CID 54468546
4-(1-carboxydecoxy)benzoic acid
CID 23304106
2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid
CID 66680333
2-(4-hexanoylphenoxy)decanoic acid
CID 56969633
2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid
CID 150392559
2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)octanoic acid
CID 154084767
(2R)-2-phenoxyhexanoic acid
CID 71401043
2-phenoxyhexadecanethioic S-acid
CID 142789333
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid?
The IUPAC name of 2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid (CID 54239066) is 2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid.
What is the SMILES notation for 2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid?
The canonical SMILES for 2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid is CCCCCCCCCC(Oc1ccc(C2=CCCCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid?
The InChIKey is QORXOXZKIXNOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-2-3-4-5-6-10-13-16-24(25(26)27)28-23-19-17-22(18-20-23)21-14-11-8-7-9-12-15-21/h14,17-20,24H,2-13,15-16H2,1H3,(H,26,27).
What are the key properties of 2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid?
2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid has a molecular weight of 386.58 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid is sourced from PubChem (CID 54239066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).