(2-butylphenyl) 3-oxobutanoate

C14H18O3 — CID 118629065

IUPAC(2-butylphenyl) 3-oxobutanoate
SMILESCCCCc1ccccc1OC(=O)CC(C)=O
InChIInChI=1S/C14H18O3/c1-3-4-7-12-8-5-6-9-13(12)17-14(16)10-11(2)15/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyLCSBFHNZBOROGC-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.91
Rot. Bonds6

About (2-butylphenyl) 3-oxobutanoate

(2-butylphenyl) 3-oxobutanoate (PubChem CID 118629065) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (2-butylphenyl) 3-oxobutanoate.

Molecular Properties

Compound Name(2-butylphenyl) 3-oxobutanoate
PubChem CID118629065
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(2-butylphenyl) 3-oxobutanoate
SMILESCCCCc1ccccc1OC(=O)CC(C)=O
InChIInChI=1S/C14H18O3/c1-3-4-7-12-8-5-6-9-13(12)17-14(16)10-11(2)15/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyLCSBFHNZBOROGC-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-butylphenyl) heptanoate
CID 174752074
(2-hexylphenyl) propanoate
CID 173224312
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(2-dodecylphenyl) 2-phosphanyloxyacetate
CID 19783925
1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid
CID 122611603
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
[2-[3-[[[2-[dimethyl(trimethylsilyloxy)silyl]ethyl-dimethylsilyl]oxy-[3-(2-methoxyphenyl)propyl-dimethylsilyl]oxy-methylsilyl]oxy-dimethylsilyl]propyl]phenyl] 3-oxobutanoate
CID 90139695
O-(2-butylphenyl) carbamothioate;carbamothioic S-acid
CID 87663702

Frequently Asked Questions

What is the IUPAC name of (2-butylphenyl) 3-oxobutanoate?
The IUPAC name of (2-butylphenyl) 3-oxobutanoate (CID 118629065) is (2-butylphenyl) 3-oxobutanoate.
What is the SMILES notation for (2-butylphenyl) 3-oxobutanoate?
The canonical SMILES for (2-butylphenyl) 3-oxobutanoate is CCCCc1ccccc1OC(=O)CC(C)=O.
What is the InChIKey of (2-butylphenyl) 3-oxobutanoate?
The InChIKey is LCSBFHNZBOROGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-7-12-8-5-6-9-13(12)17-14(16)10-11(2)15/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of (2-butylphenyl) 3-oxobutanoate?
(2-butylphenyl) 3-oxobutanoate has a molecular weight of 234.29 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylphenyl) 3-oxobutanoate is sourced from PubChem (CID 118629065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).