benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol

C19H32O7 — CID 157232631

IUPACbenzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol
SMILESCC(C)O.CCCCOC(=O)CCC(C)(O)O.O=C(O)c1ccccc1
InChIInChI=1S/C9H18O4.C7H6O2.C3H8O/c1-3-4-7-13-8(10)5-6-9(2,11)12;8-7(9)6-4-2-1-3-5-6;1-3(2)4/h11-12H,3-7H2,1-2H3;1-5H,(H,8,9);3-4H,1-2H3
InChIKeyAUGUFTQPLZXBTR-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.58
Rot. Bonds7

About benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol

benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol (PubChem CID 157232631) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol.

Molecular Properties

Compound Namebenzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol
PubChem CID157232631
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Namebenzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol
SMILESCC(C)O.CCCCOC(=O)CCC(C)(O)O.O=C(O)c1ccccc1
InChIInChI=1S/C9H18O4.C7H6O2.C3H8O/c1-3-4-7-13-8(10)5-6-9(2,11)12;8-7(9)6-4-2-1-3-5-6;1-3(2)4/h11-12H,3-7H2,1-2H3;1-5H,(H,8,9);3-4H,1-2H3
InChIKeyAUGUFTQPLZXBTR-UHFFFAOYSA-N
XLogP2.58
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;butyl acetate
CID 67420594
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
benzoic acid;4-methyloctane-3,4-diol
CID 69100212
butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate
CID 88613863
(111C)butyl benzoate
CID 11994383
10-nonoxy-10-oxodecanoic acid;terephthalic acid
CID 174983486
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
butyl 3-(1-phenylethenylsulfanyl)propanoate
CID 25187721
alumanyl octadecanoate;benzoic acid
CID 174060055
benzoic acid;1-pentoxypentane
CID 70815519
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol?
The IUPAC name of benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol (CID 157232631) is benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol.
What is the SMILES notation for benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol?
The canonical SMILES for benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol is CC(C)O.CCCCOC(=O)CCC(C)(O)O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol?
The InChIKey is AUGUFTQPLZXBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4.C7H6O2.C3H8O/c1-3-4-7-13-8(10)5-6-9(2,11)12;8-7(9)6-4-2-1-3-5-6;1-3(2)4/h11-12H,3-7H2,1-2H3;1-5H,(H,8,9);3-4H,1-2H3.
What are the key properties of benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol?
benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol has a molecular weight of 372.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol is sourced from PubChem (CID 157232631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).