2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid

C23H44O4 — CID 174993789

IUPAC2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid
SMILESCCC(C)C(C(=O)O)(C(C)CC)C(CC(C)(C)C)(CC(C)(C)C)C(=O)OC
InChIInChI=1S/C23H44O4/c1-12-16(3)23(18(24)25,17(4)13-2)22(19(26)27-11,14-20(5,6)7)15-21(8,9)10/h16-17H,12-15H2,1-11H3,(H,24,25)
InChIKeyBDEIENWDLJLPIT-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.18
Rot. Bonds9

About 2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid

2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid (PubChem CID 174993789) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid
PubChem CID174993789
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid
SMILESCCC(C)C(C(=O)O)(C(C)CC)C(CC(C)(C)C)(CC(C)(C)C)C(=O)OC
InChIInChI=1S/C23H44O4/c1-12-16(3)23(18(24)25,17(4)13-2)22(19(26)27-11,14-20(5,6)7)15-21(8,9)10/h16-17H,12-15H2,1-11H3,(H,24,25)
InChIKeyBDEIENWDLJLPIT-UHFFFAOYSA-N
XLogP6.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
2,2,3-triethyl-3-methoxycarbonylpentanoic acid
CID 171384079
tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123557963
methyl 2-(2,2-dimethylpropyl)-2-propan-2-ylpent-3-enoate
CID 139381646
4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate
CID 72696189
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
2-tert-butyl-2-ethyl-4,4-dimethylpentanoic acid
CID 123370825
methyl 2-ethyl-3,3-dimethyl-2-(2-methylpropyl)pentanoate
CID 88933353
2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123182543
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
methyl 2,4,4-trimethyl-2-(methylamino)pentanoate
CID 134267857

Frequently Asked Questions

What is the IUPAC name of 2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid?
The IUPAC name of 2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid (CID 174993789) is 2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid?
The canonical SMILES for 2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid is CCC(C)C(C(=O)O)(C(C)CC)C(CC(C)(C)C)(CC(C)(C)C)C(=O)OC.
What is the InChIKey of 2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid?
The InChIKey is BDEIENWDLJLPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-12-16(3)23(18(24)25,17(4)13-2)22(19(26)27-11,14-20(5,6)7)15-21(8,9)10/h16-17H,12-15H2,1-11H3,(H,24,25).
What are the key properties of 2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid?
2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid has a molecular weight of 384.60 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid is sourced from PubChem (CID 174993789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).