(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate

C17H24O5 — CID 78770626

IUPAC(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OC2CCCC(C)C2)cc1OC
InChIInChI=1S/C17H24O5/c1-11-6-5-7-12(8-11)22-17(18)13-9-15(20-3)16(21-4)10-14(13)19-2/h9-12H,5-8H2,1-4H3
InChIKeyFPSCSUMCGIYMSK-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.45
Rot. Bonds5

About (3-methylcyclohexyl) 2,4,5-trimethoxybenzoate

(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate (PubChem CID 78770626) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
PubChem CID78770626
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OC2CCCC(C)C2)cc1OC
InChIInChI=1S/C17H24O5/c1-11-6-5-7-12(8-11)22-17(18)13-9-15(20-3)16(21-4)10-14(13)19-2/h9-12H,5-8H2,1-4H3
InChIKeyFPSCSUMCGIYMSK-UHFFFAOYSA-N
XLogP3.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl 2-amino-4,5-dimethoxybenzoate
CID 62217231
(3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate
CID 81444238
(3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873883
cycloheptyl 2-amino-4,5-dimethoxybenzoate
CID 61301747
[(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate
CID 100806456
(3-methylcyclohexyl) 2,5-dichloropyridine-4-carboxylate
CID 114929192
(3-methylcyclohexyl) 2-methylfuran-3-carboxylate
CID 78840311
(3-methylcyclohexyl) 3-amino-5-methoxybenzoate
CID 81091233
(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate
CID 64746500
(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate
CID 103297829
2-amino-4,5-dimethoxy-N-[(1S,3S)-3-methylcyclohexyl]benzamide
CID 28689875
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2,4,5-trimethoxybenzoate?
The IUPAC name of (3-methylcyclohexyl) 2,4,5-trimethoxybenzoate (CID 78770626) is (3-methylcyclohexyl) 2,4,5-trimethoxybenzoate.
What is the SMILES notation for (3-methylcyclohexyl) 2,4,5-trimethoxybenzoate?
The canonical SMILES for (3-methylcyclohexyl) 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OC2CCCC(C)C2)cc1OC.
What is the InChIKey of (3-methylcyclohexyl) 2,4,5-trimethoxybenzoate?
The InChIKey is FPSCSUMCGIYMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-11-6-5-7-12(8-11)22-17(18)13-9-15(20-3)16(21-4)10-14(13)19-2/h9-12H,5-8H2,1-4H3.
What are the key properties of (3-methylcyclohexyl) 2,4,5-trimethoxybenzoate?
(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate has a molecular weight of 308.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 78770626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).