ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate

C17H25ClO3 — CID 11162762

IUPACethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate
SMILESCCCCc1c(C)c(CCCl)c(C)c(C(=O)OCC)c1O
InChIInChI=1S/C17H25ClO3/c1-5-7-8-14-11(3)13(9-10-18)12(4)15(16(14)19)17(20)21-6-2/h19H,5-10H2,1-4H3
InChIKeyLXBFGVMRLFSMII-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.31
Rot. Bonds7

About ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate

ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate (PubChem CID 11162762) has the molecular formula C17H25ClO3 and a molecular weight of 312.84 g/mol. Its IUPAC name is ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate
PubChem CID11162762
Molecular FormulaC17H25ClO3
Molecular Weight312.84 g/mol
Exact Mass312.15
IUPAC Nameethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate
SMILESCCCCc1c(C)c(CCCl)c(C)c(C(=O)OCC)c1O
InChIInChI=1S/C17H25ClO3/c1-5-7-8-14-11(3)13(9-10-18)12(4)15(16(14)19)17(20)21-6-2/h19H,5-10H2,1-4H3
InChIKeyLXBFGVMRLFSMII-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate
CID 87874631
propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate
CID 141351148
1,3,5-tributyl-2,4,6-trimethylbenzene
CID 123628431
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
ethyl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
CID 15720288
ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate
CID 68514923
1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate
CID 46894610
ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate
CID 101381863
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69119792

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate?
The IUPAC name of ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate (CID 11162762) is ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate.
What is the SMILES notation for ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate?
The canonical SMILES for ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate is CCCCc1c(C)c(CCCl)c(C)c(C(=O)OCC)c1O.
What is the InChIKey of ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate?
The InChIKey is LXBFGVMRLFSMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO3/c1-5-7-8-14-11(3)13(9-10-18)12(4)15(16(14)19)17(20)21-6-2/h19H,5-10H2,1-4H3.
What are the key properties of ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate?
ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate has a molecular weight of 312.84 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate is sourced from PubChem (CID 11162762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).