2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene

C21H38O2 — CID 155718140

IUPAC2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene
SMILESCC.CCCC(C)(C)COC(=O)C(C)CC.Cc1ccccc1
InChIInChI=1S/C12H24O2.C7H8.C2H6/c1-6-8-12(4,5)9-14-11(13)10(3)7-2;1-7-5-3-2-4-6-7;1-2/h10H,6-9H2,1-5H3;2-6H,1H3;1-2H3
InChIKeyGHPJSWXCVCAMDS-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.42
Rot. Bonds6

About 2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene

2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene (PubChem CID 155718140) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene.

Molecular Properties

Compound Name2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene
PubChem CID155718140
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene
SMILESCC.CCCC(C)(C)COC(=O)C(C)CC.Cc1ccccc1
InChIInChI=1S/C12H24O2.C7H8.C2H6/c1-6-8-12(4,5)9-14-11(13)10(3)7-2;1-7-5-3-2-4-6-7;1-2/h10H,6-9H2,1-5H3;2-6H,1H3;1-2H3
InChIKeyGHPJSWXCVCAMDS-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-methoxy-2-methylpropanoate;toluene
CID 175465833
[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate
CID 59988006
ethane;ethyl 2-methylbutanoate
CID 144747106
diethyl 2-bromopropanedioate;toluene
CID 174851876
ethyl 2-methylbutanoate;styrene
CID 91021086
benzene;ethyl 2-methylbutanoate;trifluoroborane
CID 144643378
toluene;2,2,4-trimethyl-3-methylidenehexane
CID 143153618
2-phenylbutan-2-yl 2-methylbutanoate
CID 59331016
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate
CID 162483593
[2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate
CID 147464456
(4-phenylphenoxy)methyl 2-methylbutanoate
CID 58925073

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene?
The IUPAC name of 2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene (CID 155718140) is 2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene.
What is the SMILES notation for 2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene?
The canonical SMILES for 2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene is CC.CCCC(C)(C)COC(=O)C(C)CC.Cc1ccccc1.
What is the InChIKey of 2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene?
The InChIKey is GHPJSWXCVCAMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C7H8.C2H6/c1-6-8-12(4,5)9-14-11(13)10(3)7-2;1-7-5-3-2-4-6-7;1-2/h10H,6-9H2,1-5H3;2-6H,1H3;1-2H3.
What are the key properties of 2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene?
2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene has a molecular weight of 322.53 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene is sourced from PubChem (CID 155718140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).