(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate

C12H22O4 — CID 3560362

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate
SMILESCC1CCC(C(C)C)C(OC(=O)C(O)O)C1
InChIInChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3
InChIKeyBWZMJRSMHQDFIT-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.30
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate

(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate (PubChem CID 3560362) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate
PubChem CID3560362
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate
SMILESCC1CCC(C(C)C)C(OC(=O)C(O)O)C1
InChIInChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3
InChIKeyBWZMJRSMHQDFIT-UHFFFAOYSA-N
XLogP1.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate (CID 3560362) is (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate is CC1CCC(C(C)C)C(OC(=O)C(O)O)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate?
The InChIKey is BWZMJRSMHQDFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate has a molecular weight of 230.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2,2-dihydroxyacetate is sourced from PubChem (CID 3560362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).