butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate

C18H26O5 — CID 174533756

IUPACbutylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate
SMILESCCCCOC(=O)C(O)(C=O)C=O.CCCCc1ccccc1
InChIInChI=1S/C10H14.C8H12O5/c1-2-3-7-10-8-5-4-6-9-10;1-2-3-4-13-7(11)8(12,5-9)6-10/h4-6,8-9H,2-3,7H2,1H3;5-6,12H,2-4H2,1H3
InChIKeySLRMBWGUERUSRV-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.49
Rot. Bonds9

About butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate

butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate (PubChem CID 174533756) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate.

Molecular Properties

Compound Namebutylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate
PubChem CID174533756
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namebutylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate
SMILESCCCCOC(=O)C(O)(C=O)C=O.CCCCc1ccccc1
InChIInChI=1S/C10H14.C8H12O5/c1-2-3-7-10-8-5-4-6-9-10;1-2-3-4-13-7(11)8(12,5-9)6-10/h4-6,8-9H,2-3,7H2,1H3;5-6,12H,2-4H2,1H3
InChIKeySLRMBWGUERUSRV-UHFFFAOYSA-N
XLogP2.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-formyl-2-hydroxy-3-oxopropanoate
CID 141213420
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
butylbenzene;carbonic acid
CID 158278492
butylbenzene;2,2,2-trichloroacetaldehyde
CID 161490211
butylbenzene;hydroxylamine
CID 175142403
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
heptyl 7-phenylheptyl carbonate
CID 67251382
4-phenylbutyl butanoate
CID 59678642

Frequently Asked Questions

What is the IUPAC name of butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate?
The IUPAC name of butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate (CID 174533756) is butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate.
What is the SMILES notation for butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate?
The canonical SMILES for butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate is CCCCOC(=O)C(O)(C=O)C=O.CCCCc1ccccc1.
What is the InChIKey of butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate?
The InChIKey is SLRMBWGUERUSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C8H12O5/c1-2-3-7-10-8-5-4-6-9-10;1-2-3-4-13-7(11)8(12,5-9)6-10/h4-6,8-9H,2-3,7H2,1H3;5-6,12H,2-4H2,1H3.
What are the key properties of butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate?
butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate has a molecular weight of 322.40 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate is sourced from PubChem (CID 174533756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).