benzoic acid;formic acid;octyl 2-hydroxybutanoate

C20H32O7 — CID 141252035

IUPACbenzoic acid;formic acid;octyl 2-hydroxybutanoate
SMILESCCCCCCCCOC(=O)C(O)CC.O=C(O)c1ccccc1.O=CO
InChIInChI=1S/C12H24O3.C7H6O2.CH2O2/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2;8-7(9)6-4-2-1-3-5-6;2-1-3/h11,13H,3-10H2,1-2H3;1-5H,(H,8,9);1H,(H,2,3)
InChIKeyLWJDTCNJRHKOBY-UHFFFAOYSA-N
MW384.47 g/mol
LogP3.75
Rot. Bonds10

About benzoic acid;formic acid;octyl 2-hydroxybutanoate

benzoic acid;formic acid;octyl 2-hydroxybutanoate (PubChem CID 141252035) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is benzoic acid;formic acid;octyl 2-hydroxybutanoate.

Molecular Properties

Compound Namebenzoic acid;formic acid;octyl 2-hydroxybutanoate
PubChem CID141252035
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Namebenzoic acid;formic acid;octyl 2-hydroxybutanoate
SMILESCCCCCCCCOC(=O)C(O)CC.O=C(O)c1ccccc1.O=CO
InChIInChI=1S/C12H24O3.C7H6O2.CH2O2/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2;8-7(9)6-4-2-1-3-5-6;2-1-3/h11,13H,3-10H2,1-2H3;1-5H,(H,8,9);1H,(H,2,3)
InChIKeyLWJDTCNJRHKOBY-UHFFFAOYSA-N
XLogP3.75
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;ethyl 2-hydroxyhexanoate;formic acid
CID 141252032
benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
CID 69493926
benzoic acid;butyl acetate
CID 67420594
benzoic acid;1-pentoxypentane
CID 70815519
hexyl benzoate
CID 23235
dihexyl 2,3-dibenzoyloxybutanedioate
CID 122400994
butyl 2-hydroxy-4-phenylpent-4-enoate
CID 15878269
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335

Frequently Asked Questions

What is the IUPAC name of benzoic acid;formic acid;octyl 2-hydroxybutanoate?
The IUPAC name of benzoic acid;formic acid;octyl 2-hydroxybutanoate (CID 141252035) is benzoic acid;formic acid;octyl 2-hydroxybutanoate.
What is the SMILES notation for benzoic acid;formic acid;octyl 2-hydroxybutanoate?
The canonical SMILES for benzoic acid;formic acid;octyl 2-hydroxybutanoate is CCCCCCCCOC(=O)C(O)CC.O=C(O)c1ccccc1.O=CO.
What is the InChIKey of benzoic acid;formic acid;octyl 2-hydroxybutanoate?
The InChIKey is LWJDTCNJRHKOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3.C7H6O2.CH2O2/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2;8-7(9)6-4-2-1-3-5-6;2-1-3/h11,13H,3-10H2,1-2H3;1-5H,(H,8,9);1H,(H,2,3).
What are the key properties of benzoic acid;formic acid;octyl 2-hydroxybutanoate?
benzoic acid;formic acid;octyl 2-hydroxybutanoate has a molecular weight of 384.47 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;formic acid;octyl 2-hydroxybutanoate is sourced from PubChem (CID 141252035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).