[(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate

C25H40O6 — CID 162959801

IUPAC[(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate
SMILESCCCCCCCCC(C)(C)[C@@H](C)OC(=O)c1c(OC)cc(C(C)=O)c(OC)c1OC
InChIInChI=1S/C25H40O6/c1-9-10-11-12-13-14-15-25(4,5)18(3)31-24(27)21-20(28-6)16-19(17(2)26)22(29-7)23(21)30-8/h16,18H,9-15H2,1-8H3/t18-/m1/s1
InChIKeyWOLAARGQWGYOTJ-GOSISDBHSA-N
MW436.59 g/mol
LogP6.24
Rot. Bonds14

About [(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate

[(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate (PubChem CID 162959801) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate
PubChem CID162959801
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate
SMILESCCCCCCCCC(C)(C)[C@@H](C)OC(=O)c1c(OC)cc(C(C)=O)c(OC)c1OC
InChIInChI=1S/C25H40O6/c1-9-10-11-12-13-14-15-25(4,5)18(3)31-24(27)21-20(28-6)16-19(17(2)26)22(29-7)23(21)30-8/h16,18H,9-15H2,1-8H3/t18-/m1/s1
InChIKeyWOLAARGQWGYOTJ-GOSISDBHSA-N
XLogP6.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
propan-2-yl 4-decoxy-3-methoxybenzoate
CID 170945925
propan-2-yl 3-methoxy-4-octadecoxybenzoate
CID 170945921
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505
octan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267701
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone
CID 23246210
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate?
The IUPAC name of [(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate (CID 162959801) is [(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate.
What is the SMILES notation for [(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate?
The canonical SMILES for [(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate is CCCCCCCCC(C)(C)[C@@H](C)OC(=O)c1c(OC)cc(C(C)=O)c(OC)c1OC.
What is the InChIKey of [(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate?
The InChIKey is WOLAARGQWGYOTJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H40O6/c1-9-10-11-12-13-14-15-25(4,5)18(3)31-24(27)21-20(28-6)16-19(17(2)26)22(29-7)23(21)30-8/h16,18H,9-15H2,1-8H3/t18-/m1/s1.
What are the key properties of [(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate?
[(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate has a molecular weight of 436.59 g/mol, XLogP of 6.24, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate is sourced from PubChem (CID 162959801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).