methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate

C16H21ClO4 — CID 10903069

IUPACmethyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate
SMILESCOC(=O)c1c(C)c(Cl)c(OC)c(CC=C(C)C)c1OC
InChIInChI=1S/C16H21ClO4/c1-9(2)7-8-11-14(19-4)12(16(18)21-6)10(3)13(17)15(11)20-5/h7H,8H2,1-6H3
InChIKeyDZFRHVUZXUEQKO-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.96
Rot. Bonds5

About methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate

methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate (PubChem CID 10903069) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate
PubChem CID10903069
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Namemethyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate
SMILESCOC(=O)c1c(C)c(Cl)c(OC)c(CC=C(C)C)c1OC
InChIInChI=1S/C16H21ClO4/c1-9(2)7-8-11-14(19-4)12(16(18)21-6)10(3)13(17)15(11)20-5/h7H,8H2,1-6H3
InChIKeyDZFRHVUZXUEQKO-UHFFFAOYSA-N
XLogP3.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)benzoate
CID 89120818
3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate
CID 89003312
methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 127031427
methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate
CID 11119951
2,5-dihydroxy-6-methoxy-4-methyl-3-(3-methylbut-2-enyl)benzaldehyde
CID 91249519
(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 10566972
1-[2-methoxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 102394443
methyl 5-[(2,4-dimethoxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-2,4-dihydroxy-3,6-dimethylbenzoate
CID 10670370
methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
CID 140966674
dimethyl 4,8-dichloro-2,3,6,7-tetramethoxy-9,10-dihydroanthracene-1,5-dicarboxylate
CID 53254578
3,5-dichloro-2,6-dimethoxy-4-methylbenzoic acid
CID 13202156
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate?
The IUPAC name of methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate (CID 10903069) is methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate.
What is the SMILES notation for methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate?
The canonical SMILES for methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate is COC(=O)c1c(C)c(Cl)c(OC)c(CC=C(C)C)c1OC.
What is the InChIKey of methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate?
The InChIKey is DZFRHVUZXUEQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-9(2)7-8-11-14(19-4)12(16(18)21-6)10(3)13(17)15(11)20-5/h7H,8H2,1-6H3.
What are the key properties of methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate?
methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate has a molecular weight of 312.79 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate is sourced from PubChem (CID 10903069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).