2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H28O3 — CID 67761182

IUPAC2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC(O)COC(=O)C1(CC(C)(C)C)CC1(C)C
InChIInChI=1S/C15H28O3/c1-7-11(16)8-18-12(17)15(9-13(2,3)4)10-14(15,5)6/h11,16H,7-10H2,1-6H3
InChIKeyVRVSMEYQRRNKLR-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.15
Rot. Bonds5

About 2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate

2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 67761182) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID67761182
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC(O)COC(=O)C1(CC(C)(C)C)CC1(C)C
InChIInChI=1S/C15H28O3/c1-7-11(16)8-18-12(17)15(9-13(2,3)4)10-14(15,5)6/h11,16H,7-10H2,1-6H3
InChIKeyVRVSMEYQRRNKLR-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclohexyloxymethyl (1S)-1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89192124
[2-(2-cyclopropylbutan-2-yloxy)-2-oxoethyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 91180041
2-hydroxybutyl 3-methylbutanoate
CID 23057192
2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 70972573
(4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89069335
bis(2-hydroxybutyl) propanedioate
CID 90337144
(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888757
2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate
CID 140611256
[(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium
CID 140587514
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888803
1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate
CID 91117919
bis(2-hydroxybutyl) hexanedioate
CID 54127903

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 67761182) is 2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is CCC(O)COC(=O)C1(CC(C)(C)C)CC1(C)C.
What is the InChIKey of 2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VRVSMEYQRRNKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-7-11(16)8-18-12(17)15(9-13(2,3)4)10-14(15,5)6/h11,16H,7-10H2,1-6H3.
What are the key properties of 2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate?
2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 256.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 67761182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).