3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid

C19H36O4 — CID 151822493

IUPAC3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid
SMILESCC(C)CCC(C(=O)O)C(CCC(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C19H36O4/c1-13(2)8-10-15(17(20)21)16(11-9-14(3)4)18(22)23-12-19(5,6)7/h13-16H,8-12H2,1-7H3,(H,20,21)
InChIKeySCXPRDZUROSLPZ-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.77
Rot. Bonds10

About 3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid

3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid (PubChem CID 151822493) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid
PubChem CID151822493
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid
SMILESCC(C)CCC(C(=O)O)C(CCC(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C19H36O4/c1-13(2)8-10-15(17(20)21)16(11-9-14(3)4)18(22)23-12-19(5,6)7/h13-16H,8-12H2,1-7H3,(H,20,21)
InChIKeySCXPRDZUROSLPZ-UHFFFAOYSA-N
XLogP4.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
bis(2,2-dimethylpropyl) 2,3-dipropylbutanedioate
CID 141062839
2-ethyl-3-(3-methylbutyl)butanedioic acid
CID 174966498
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
2,2-dimethylpropyl (2R)-2-aminopropanoate
CID 86662579
bis(2,2-dimethylpropyl) 2,3-di(propan-2-yl)butanedioate
CID 22241836
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate
CID 22241875
bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073673
2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate
CID 57167978
2,2-dimethylpropyl 2,2-dichloroacetate
CID 545775
5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706791

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid?
The IUPAC name of 3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid (CID 151822493) is 3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid?
The canonical SMILES for 3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid is CC(C)CCC(C(=O)O)C(CCC(C)C)C(=O)OCC(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid?
The InChIKey is SCXPRDZUROSLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-13(2)8-10-15(17(20)21)16(11-9-14(3)4)18(22)23-12-19(5,6)7/h13-16H,8-12H2,1-7H3,(H,20,21).
What are the key properties of 3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid?
3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid has a molecular weight of 328.49 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid is sourced from PubChem (CID 151822493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).