2-(4-hexanoylphenoxy)decanoic acid

C22H34O4 — CID 56969633

IUPAC2-(4-hexanoylphenoxy)decanoic acid
SMILESCCCCCCCCC(Oc1ccc(C(=O)CCCCC)cc1)C(=O)O
InChIInChI=1S/C22H34O4/c1-3-5-7-8-9-11-13-21(22(24)25)26-19-16-14-18(15-17-19)20(23)12-10-6-4-2/h14-17,21H,3-13H2,1-2H3,(H,24,25)
InChIKeyKCZLGCOZDXYIOU-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.03
Rot. Bonds15

About 2-(4-hexanoylphenoxy)decanoic acid

2-(4-hexanoylphenoxy)decanoic acid (PubChem CID 56969633) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-(4-hexanoylphenoxy)decanoic acid.

Molecular Properties

Compound Name2-(4-hexanoylphenoxy)decanoic acid
PubChem CID56969633
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-(4-hexanoylphenoxy)decanoic acid
SMILESCCCCCCCCC(Oc1ccc(C(=O)CCCCC)cc1)C(=O)O
InChIInChI=1S/C22H34O4/c1-3-5-7-8-9-11-13-21(22(24)25)26-19-16-14-18(15-17-19)20(23)12-10-6-4-2/h14-17,21H,3-13H2,1-2H3,(H,24,25)
InChIKeyKCZLGCOZDXYIOU-UHFFFAOYSA-N
XLogP6.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-carboxydecoxy)benzoic acid
CID 23304106
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
(2R)-2-phenoxyhexanoic acid
CID 71401043
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
(4-undecanoylphenyl) dihydrogen phosphite
CID 174776002
2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid
CID 70811461
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
2-(4-decanoylphenoxy)acetic acid
CID 606645

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexanoylphenoxy)decanoic acid?
The IUPAC name of 2-(4-hexanoylphenoxy)decanoic acid (CID 56969633) is 2-(4-hexanoylphenoxy)decanoic acid.
What is the SMILES notation for 2-(4-hexanoylphenoxy)decanoic acid?
The canonical SMILES for 2-(4-hexanoylphenoxy)decanoic acid is CCCCCCCCC(Oc1ccc(C(=O)CCCCC)cc1)C(=O)O.
What is the InChIKey of 2-(4-hexanoylphenoxy)decanoic acid?
The InChIKey is KCZLGCOZDXYIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-7-8-9-11-13-21(22(24)25)26-19-16-14-18(15-17-19)20(23)12-10-6-4-2/h14-17,21H,3-13H2,1-2H3,(H,24,25).
What are the key properties of 2-(4-hexanoylphenoxy)decanoic acid?
2-(4-hexanoylphenoxy)decanoic acid has a molecular weight of 362.51 g/mol, XLogP of 6.03, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexanoylphenoxy)decanoic acid is sourced from PubChem (CID 56969633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).