6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid

C18H26O4 — CID 25114647

IUPAC6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid
SMILESCCCc1ccc(CC)cc1COC(=O)CCCCC(=O)O
InChIInChI=1S/C18H26O4/c1-3-7-15-11-10-14(4-2)12-16(15)13-22-18(21)9-6-5-8-17(19)20/h10-12H,3-9,13H2,1-2H3,(H,19,20)
InChIKeyIRTUDSBRDIMAKN-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.89
Rot. Bonds10

About 6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid

6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid (PubChem CID 25114647) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid
PubChem CID25114647
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid
SMILESCCCc1ccc(CC)cc1COC(=O)CCCCC(=O)O
InChIInChI=1S/C18H26O4/c1-3-7-15-11-10-14(4-2)12-16(15)13-22-18(21)9-6-5-8-17(19)20/h10-12H,3-9,13H2,1-2H3,(H,19,20)
InChIKeyIRTUDSBRDIMAKN-UHFFFAOYSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.89
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

(5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate
CID 25114646
5-(5-ethyl-2-fluorophenyl)pentanoic acid
CID 143472100
4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid
CID 118004580
(4-propylphenyl)methyl decanoate
CID 23119708
4-(5-ethyl-2-propan-2-ylphenyl)butanoic acid
CID 117340908
5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid
CID 19922046
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544

Frequently Asked Questions

What is the IUPAC name of 6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid (CID 25114647) is 6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid is CCCc1ccc(CC)cc1COC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid?
The InChIKey is IRTUDSBRDIMAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-7-15-11-10-14(4-2)12-16(15)13-22-18(21)9-6-5-8-17(19)20/h10-12H,3-9,13H2,1-2H3,(H,19,20).
What are the key properties of 6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid?
6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid has a molecular weight of 306.40 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-ethyl-2-propylphenyl)methoxy]-6-oxohexanoic acid is sourced from PubChem (CID 25114647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).