butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate

C30H36O9 — CID 118197225

IUPACbutyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
SMILESCCCCOC(=O)c1ccc(O)cc1.CCCOC(=O)c1ccc(O)cc1.CCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C11H14O3.C10H12O3.C9H10O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-2-12-9(11)7-3-5-8(10)6-4-7/h4-7,12H,2-3,8H2,1H3;3-6,11H,2,7H2,1H3;3-6,10H,2H2,1H3
InChIKeyKFOVPBPWNYIRPZ-UHFFFAOYSA-N
MW540.61 g/mol
LogP5.88
Rot. Bonds9

About butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate

butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate (PubChem CID 118197225) has the molecular formula C30H36O9 and a molecular weight of 540.61 g/mol. Its IUPAC name is butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate.

Molecular Properties

Compound Namebutyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
PubChem CID118197225
Molecular FormulaC30H36O9
Molecular Weight540.61 g/mol
Exact Mass540.24
IUPAC Namebutyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
SMILESCCCCOC(=O)c1ccc(O)cc1.CCCOC(=O)c1ccc(O)cc1.CCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C11H14O3.C10H12O3.C9H10O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-2-12-9(11)7-3-5-8(10)6-4-7/h4-7,12H,2-3,8H2,1H3;3-6,11H,2,7H2,1H3;3-6,10H,2H2,1H3
InChIKeyKFOVPBPWNYIRPZ-UHFFFAOYSA-N
XLogP5.88
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
propyl 4-hydroxybenzoate
CID 66683808
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butane;docosyl 4-hydroxybenzoate
CID 175271638
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415827
benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
prop-1-ene;propyl 4-hydroxybenzoate
CID 67107873
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate?
The IUPAC name of butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate (CID 118197225) is butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate.
What is the SMILES notation for butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate?
The canonical SMILES for butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate is CCCCOC(=O)c1ccc(O)cc1.CCCOC(=O)c1ccc(O)cc1.CCOC(=O)c1ccc(O)cc1.
What is the InChIKey of butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate?
The InChIKey is KFOVPBPWNYIRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C10H12O3.C9H10O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-2-12-9(11)7-3-5-8(10)6-4-7/h4-7,12H,2-3,8H2,1H3;3-6,11H,2,7H2,1H3;3-6,10H,2H2,1H3.
What are the key properties of butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate?
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate has a molecular weight of 540.61 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate is sourced from PubChem (CID 118197225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).