4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid

C23H42O4 — CID 150496493

IUPAC4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid
SMILESCC(C)C1C(OC(=O)CCC(=O)O)CCCC1(CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C23H42O4/c1-16(2)20-17(27-19(26)12-11-18(24)25)10-9-13-23(20,14-21(3,4)5)15-22(6,7)8/h16-17,20H,9-15H2,1-8H3,(H,24,25)
InChIKeyHWWWDDXMEILMIA-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.08
Rot. Bonds7

About 4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid

4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid (PubChem CID 150496493) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid
PubChem CID150496493
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid
SMILESCC(C)C1C(OC(=O)CCC(=O)O)CCCC1(CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C23H42O4/c1-16(2)20-17(27-19(26)12-11-18(24)25)10-9-13-23(20,14-21(3,4)5)15-22(6,7)8/h16-17,20H,9-15H2,1-8H3,(H,24,25)
InChIKeyHWWWDDXMEILMIA-UHFFFAOYSA-N
XLogP6.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Monomenthyl succinate, (-)-
CID 11219061
1-(5-Methyl-2-(1-methylethyl)cyclohexyl) hydrogen butanedioate
CID 10199004
4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid
CID 127051544
4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid
CID 127052772
(-)-Dimenthyl succinate
CID 520673
4-[[(2R,4aS,4bS,7S,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid
CID 127052478
4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
CID 163056591
4-[(4-Tert-butylcyclohexyl)oxy]-4-oxobutanoic acid
CID 746937
4-{[5-Methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoate
CID 18676664
(-)-Dimethyl succinate
CID 141879
Succinic acid, 2-ethylhexyl cis-4-tert-butylcyclohexyl ester
CID 91710286
Succinic acid, cyclohexylmethyl cis-4-tert-butylcyclohexyl ester
CID 91710484

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid (CID 150496493) is 4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid is CC(C)C1C(OC(=O)CCC(=O)O)CCCC1(CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid?
The InChIKey is HWWWDDXMEILMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-16(2)20-17(27-19(26)12-11-18(24)25)10-9-13-23(20,14-21(3,4)5)15-22(6,7)8/h16-17,20H,9-15H2,1-8H3,(H,24,25).
What are the key properties of 4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid?
4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid has a molecular weight of 382.59 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 150496493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).