2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid

C29H48O4 — CID 23036063

IUPAC2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C29H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-26-22-20-21-25(24-26)27(30)29(2,3)28(31)32/h20-22,24H,4-19,23H2,1-3H3,(H,31,32)
InChIKeyNZJKEFDQYUIVPF-UHFFFAOYSA-N
MW460.70 g/mol
LogP8.62
Rot. Bonds21

About 2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid

2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid (PubChem CID 23036063) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid
PubChem CID23036063
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C29H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-26-22-20-21-25(24-26)27(30)29(2,3)28(31)32/h20-22,24H,4-19,23H2,1-3H3,(H,31,32)
InChIKeyNZJKEFDQYUIVPF-UHFFFAOYSA-N
XLogP8.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
1-(3-henicosoxyphenyl)ethanone
CID 23127401
3-tetradecoxybenzoate
CID 168826216
methyl 3-octoxybenzoate
CID 72706029
3-hexoxybenzohydrazide
CID 54793158
3-heptoxybenzohydrazide
CID 54793165
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-(2-pentylsulfonylethoxy)benzoic acid
CID 107746545
3-pentoxybenzohydrazide
CID 54793157
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
CID 23036064
1,3-dihexadecoxybenzene
CID 12686834

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid (CID 23036063) is 2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid is CCCCCCCCCCCCCCCCCCOc1cccc(C(=O)C(C)(C)C(=O)O)c1.
What is the InChIKey of 2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid?
The InChIKey is NZJKEFDQYUIVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-26-22-20-21-25(24-26)27(30)29(2,3)28(31)32/h20-22,24H,4-19,23H2,1-3H3,(H,31,32).
What are the key properties of 2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid?
2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid has a molecular weight of 460.70 g/mol, XLogP of 8.62, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 23036063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).