[1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate

C12H22O4 — CID 57495033

IUPAC[1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate
SMILESCC(C)CC1(OC(=O)C(O)O)CCCCC1
InChIInChI=1S/C12H22O4/c1-9(2)8-12(6-4-3-5-7-12)16-11(15)10(13)14/h9-10,13-14H,3-8H2,1-2H3
InChIKeyRJJQPKCURZCHQY-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.59
Rot. Bonds4

About [1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate

[1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate (PubChem CID 57495033) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is [1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate.

Molecular Properties

Compound Name[1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate
PubChem CID57495033
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name[1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate
SMILESCC(C)CC1(OC(=O)C(O)O)CCCCC1
InChIInChI=1S/C12H22O4/c1-9(2)8-12(6-4-3-5-7-12)16-11(15)10(13)14/h9-10,13-14H,3-8H2,1-2H3
InChIKeyRJJQPKCURZCHQY-UHFFFAOYSA-N
XLogP1.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methylpropyl)cyclohexyl] methanesulfonate
CID 142794545
[1-(4-aminobutyl)cyclohexyl] (2S)-2-aminopropanoate
CID 174873323
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
(1-ethylcyclopentyl) 2-methylpentanoate
CID 70972017
methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate
CID 125474845
3-[1-(aminomethyl)cyclooctyl]oxybutan-2-ol
CID 103376997
3-[1-(aminomethyl)cycloheptyl]oxy-N-propan-2-ylpropanamide
CID 65051854
2-methyl-1-[1-(2-methylpropyl)cyclohexyl]propan-1-one
CID 58210371
2-[1-(aminomethyl)cycloheptyl]oxy-N-(3-methylbutan-2-yl)acetamide
CID 65051633
(1-methylcycloheptyl) 2,2-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 91477685
(1-methylcyclodecyl) 2,2-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 70997805
(1-butylcyclopentyl) 2-methylbutanoate
CID 58776787

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate?
The IUPAC name of [1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate (CID 57495033) is [1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate.
What is the SMILES notation for [1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate?
The canonical SMILES for [1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate is CC(C)CC1(OC(=O)C(O)O)CCCCC1.
What is the InChIKey of [1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate?
The InChIKey is RJJQPKCURZCHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(2)8-12(6-4-3-5-7-12)16-11(15)10(13)14/h9-10,13-14H,3-8H2,1-2H3.
What are the key properties of [1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate?
[1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate has a molecular weight of 230.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate is sourced from PubChem (CID 57495033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).