(5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate

C14H26O4 — CID 174223429

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate
SMILESCC1CCC(C(C)C)C(OC(=O)CC(O)CO)C1
InChIInChI=1S/C14H26O4/c1-9(2)12-5-4-10(3)6-13(12)18-14(17)7-11(16)8-15/h9-13,15-16H,4-8H2,1-3H3
InChIKeyRJWKFYWFXOBVPR-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.73
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate

(5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate (PubChem CID 174223429) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate
PubChem CID174223429
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate
SMILESCC1CCC(C(C)C)C(OC(=O)CC(O)CO)C1
InChIInChI=1S/C14H26O4/c1-9(2)12-5-4-10(3)6-13(12)18-14(17)7-11(16)8-15/h9-13,15-16H,4-8H2,1-3H3
InChIKeyRJWKFYWFXOBVPR-UHFFFAOYSA-N
XLogP1.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate (CID 174223429) is (5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate is CC1CCC(C(C)C)C(OC(=O)CC(O)CO)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate?
The InChIKey is RJWKFYWFXOBVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-9(2)12-5-4-10(3)6-13(12)18-14(17)7-11(16)8-15/h9-13,15-16H,4-8H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate?
(5-methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate has a molecular weight of 258.36 g/mol, XLogP of 1.73, 5 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) 3,4-dihydroxybutanoate is sourced from PubChem (CID 174223429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).