benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate

C20H24O4 — CID 11088753

IUPACbenzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
SMILESCCCCCc1cc(O)cc(OC)c1C(=O)OCc1ccccc1
InChIInChI=1S/C20H24O4/c1-3-4-6-11-16-12-17(21)13-18(23-2)19(16)20(22)24-14-15-9-7-5-8-10-15/h5,7-10,12-13,21H,3-4,6,11,14H2,1-2H3
InChIKeySOOADOAQKGBDHK-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.49
Rot. Bonds8

About benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate

benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate (PubChem CID 11088753) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
PubChem CID11088753
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Namebenzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
SMILESCCCCCc1cc(O)cc(OC)c1C(=O)OCc1ccccc1
InChIInChI=1S/C20H24O4/c1-3-4-6-11-16-12-17(21)13-18(23-2)19(16)20(22)24-14-15-9-7-5-8-10-15/h5,7-10,12-13,21H,3-4,6,11,14H2,1-2H3
InChIKeySOOADOAQKGBDHK-UHFFFAOYSA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
2-hydroxy-4-methoxy-6-methyl-3-phenylmethoxycarbonylbenzoic acid
CID 10860036
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 11592906
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
benzyl 3-formyl-4-methyl-2-pentyl-6-phenylmethoxybenzoate;benzyl 2-iodo-4-methyl-6-phenylmethoxybenzoate;benzyl 4-methyl-2-pentyl-6-phenylmethoxybenzoate;1-(3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxyphenyl)ethanone
CID 159860788
2-decyl-6-methoxybenzoic acid
CID 20757679
benzyl acetate;dodecane
CID 138609592
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
benzyl 2-(2,6-dimethoxybenzoyl)hexanoate
CID 87923533
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate?
The IUPAC name of benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate (CID 11088753) is benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate.
What is the SMILES notation for benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate?
The canonical SMILES for benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate is CCCCCc1cc(O)cc(OC)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate?
The InChIKey is SOOADOAQKGBDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-3-4-6-11-16-12-17(21)13-18(23-2)19(16)20(22)24-14-15-9-7-5-8-10-15/h5,7-10,12-13,21H,3-4,6,11,14H2,1-2H3.
What are the key properties of benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate?
benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate has a molecular weight of 328.41 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate is sourced from PubChem (CID 11088753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).