(1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate

C14H26O3 — CID 86647225

IUPAC(1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate
SMILESCC(C)C1CCC(C)(OC(=O)C[C@@H](C)O)CC1
InChIInChI=1S/C14H26O3/c1-10(2)12-5-7-14(4,8-6-12)17-13(16)9-11(3)15/h10-12,15H,5-9H2,1-4H3/t11-,12?,14?/m1/s1
InChIKeyBXJYLJLZLMXRSH-LKSINWNRSA-N
MW242.36 g/mol
LogP2.91
Rot. Bonds4

About (1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate

(1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate (PubChem CID 86647225) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate
PubChem CID86647225
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate
SMILESCC(C)C1CCC(C)(OC(=O)C[C@@H](C)O)CC1
InChIInChI=1S/C14H26O3/c1-10(2)12-5-7-14(4,8-6-12)17-13(16)9-11(3)15/h10-12,15H,5-9H2,1-4H3/t11-,12?,14?/m1/s1
InChIKeyBXJYLJLZLMXRSH-LKSINWNRSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
CID 175603436
bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate
CID 141067739
bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
CID 154133778
(1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329471
(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate
CID 67878024
2-hydroxyethyl (1-methyl-4-propan-2-ylcyclohexyl) carbonate
CID 138488184
(1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 20979558
(4-methyloxan-4-yl) 3-methylbutanoate
CID 68788887
[2-hydroxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropyl] formate
CID 154200949
(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate
CID 158287859
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249
1-(1-methyl-4-propan-2-ylcyclohexyl)ethyl acetate
CID 101298084

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate?
The IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate (CID 86647225) is (1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate.
What is the SMILES notation for (1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate?
The canonical SMILES for (1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate is CC(C)C1CCC(C)(OC(=O)C[C@@H](C)O)CC1.
What is the InChIKey of (1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate?
The InChIKey is BXJYLJLZLMXRSH-LKSINWNRSA-N. The full InChI is InChI=1S/C14H26O3/c1-10(2)12-5-7-14(4,8-6-12)17-13(16)9-11(3)15/h10-12,15H,5-9H2,1-4H3/t11-,12?,14?/m1/s1.
What are the key properties of (1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate?
(1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate has a molecular weight of 242.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate is sourced from PubChem (CID 86647225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).