[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate

C20H32O2 — CID 21035535

IUPAC[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(COC(=O)C(C)(C)C)CC(C)C)cc1C
InChIInChI=1S/C20H32O2/c1-14(2)10-18(13-22-19(21)20(5,6)7)12-17-9-8-15(3)16(4)11-17/h8-9,11,14,18H,10,12-13H2,1-7H3
InChIKeyLZGVDSUJRBVFSZ-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.10
Rot. Bonds6

About [2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate

[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate (PubChem CID 21035535) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate
PubChem CID21035535
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(COC(=O)C(C)(C)C)CC(C)C)cc1C
InChIInChI=1S/C20H32O2/c1-14(2)10-18(13-22-19(21)20(5,6)7)12-17-9-8-15(3)16(4)11-17/h8-9,11,14,18H,10,12-13H2,1-7H3
InChIKeyLZGVDSUJRBVFSZ-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate
CID 22507340
[2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate
CID 139248253
[2-[(3,4-dimethylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate
CID 11443800
4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate
CID 142678963
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 10115388
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
4-(2-bromo-4-methylpentyl)-1,2-dimethylbenzene
CID 63543426
[2-[[[4-(2-azidoethoxy)-3-methoxyphenyl]methoxycarbothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 91429895
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
[2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 22507393

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate (CID 21035535) is [2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate is Cc1ccc(CC(COC(=O)C(C)(C)C)CC(C)C)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate?
The InChIKey is LZGVDSUJRBVFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)10-18(13-22-19(21)20(5,6)7)12-17-9-8-15(3)16(4)11-17/h8-9,11,14,18H,10,12-13H2,1-7H3.
What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate?
[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate has a molecular weight of 304.47 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 21035535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).