3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid

C17H32O3 — CID 170150787

IUPAC3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid
SMILESCCC(C)(C)CC1COCC1(CC(C)(C)CC)C(=O)O
InChIInChI=1S/C17H32O3/c1-7-15(3,4)9-13-10-20-12-17(13,14(18)19)11-16(5,6)8-2/h13H,7-12H2,1-6H3,(H,18,19)
InChIKeyVVTCUOYWAOTDBN-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.36
Rot. Bonds7

About 3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid

3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid (PubChem CID 170150787) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid
PubChem CID170150787
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid
SMILESCCC(C)(C)CC1COCC1(CC(C)(C)CC)C(=O)O
InChIInChI=1S/C17H32O3/c1-7-15(3,4)9-13-10-20-12-17(13,14(18)19)11-16(5,6)8-2/h13H,7-12H2,1-6H3,(H,18,19)
InChIKeyVVTCUOYWAOTDBN-UHFFFAOYSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-dichloro-2-(2,2-dimethylbutyl)cyclopropane
CID 89112098
2,3-bis(2,2-dimethylbutyl)-2-methyloxirane
CID 90226520
3-methyl-4-(3-methylpentan-3-ylcarbamoylamino)oxolane-3-carboxylic acid
CID 114174525
(3R,4R)-3-[ethyl(methyl)amino]-4-fluorooxolane-3-carboxylic acid
CID 70639649
tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate
CID 161354279
2-methyl-2-(oxiran-2-ylmethyl)butanamide
CID 155124478
1-ethyl-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 83826508
5-(2,2-dimethylbutyl)-1,4-dimethylbicyclo[2.1.0]pentane
CID 123695523
(4R)-4-ethyl-3,3-dimethyloxolane
CID 166089274
3-(2,2-dimethylpropyl)oxolane-3-carboxylic acid
CID 83817567
3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid
CID 106470090
(1S)-1-ethyl-2-fluorocyclopropane-1-carboxylic acid
CID 155897633

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid?
The IUPAC name of 3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid (CID 170150787) is 3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid?
The canonical SMILES for 3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid is CCC(C)(C)CC1COCC1(CC(C)(C)CC)C(=O)O.
What is the InChIKey of 3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid?
The InChIKey is VVTCUOYWAOTDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-7-15(3,4)9-13-10-20-12-17(13,14(18)19)11-16(5,6)8-2/h13H,7-12H2,1-6H3,(H,18,19).
What are the key properties of 3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid?
3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid has a molecular weight of 284.44 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2,2-dimethylbutyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 170150787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).