benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate

C39H52O8 — CID 67738318

IUPACbenzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccccc1O.CCCCOC(=O)CC1CCCCC1.O=C(OCc1ccccc1)c1ccccc1O
InChIInChI=1S/C14H12O3.C13H18O3.C12H22O2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11;1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14;1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h1-9,15H,10H2;5-6,8-9,14H,2-4,7,10H2,1H3;11H,2-10H2,1H3
InChIKeyPALFINHZKZSDBB-UHFFFAOYSA-N
MW648.84 g/mol
LogP9.18
Rot. Bonds14

About benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate

benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate (PubChem CID 67738318) has the molecular formula C39H52O8 and a molecular weight of 648.84 g/mol. Its IUPAC name is benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate.

Molecular Properties

Compound Namebenzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate
PubChem CID67738318
Molecular FormulaC39H52O8
Molecular Weight648.84 g/mol
Exact Mass648.37
IUPAC Namebenzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccccc1O.CCCCOC(=O)CC1CCCCC1.O=C(OCc1ccccc1)c1ccccc1O
InChIInChI=1S/C14H12O3.C13H18O3.C12H22O2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11;1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14;1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h1-9,15H,10H2;5-6,8-9,14H,2-4,7,10H2,1H3;11H,2-10H2,1H3
InChIKeyPALFINHZKZSDBB-UHFFFAOYSA-N
XLogP9.18
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
CID 70136951
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
CID 159562956

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate?
The IUPAC name of benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate (CID 67738318) is benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate.
What is the SMILES notation for benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate?
The canonical SMILES for benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate is CCCCCCOC(=O)c1ccccc1O.CCCCOC(=O)CC1CCCCC1.O=C(OCc1ccccc1)c1ccccc1O.
What is the InChIKey of benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate?
The InChIKey is PALFINHZKZSDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3.C13H18O3.C12H22O2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11;1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14;1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h1-9,15H,10H2;5-6,8-9,14H,2-4,7,10H2,1H3;11H,2-10H2,1H3.
What are the key properties of benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate?
benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate has a molecular weight of 648.84 g/mol, XLogP of 9.18, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate is sourced from PubChem (CID 67738318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).