methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate

C15H28O3 — CID 55106440

IUPACmethyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C1(O)CCC(C(C)C)CC1
InChIInChI=1S/C15H28O3/c1-10(2)12-6-8-15(17,9-7-12)13(11(3)4)14(16)18-5/h10-13,17H,6-9H2,1-5H3
InChIKeyDWFXJFUAQBBQGI-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.01
Rot. Bonds4

About methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate

methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate (PubChem CID 55106440) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate
PubChem CID55106440
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namemethyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C1(O)CCC(C(C)C)CC1
InChIInChI=1S/C15H28O3/c1-10(2)12-6-8-15(17,9-7-12)13(11(3)4)14(16)18-5/h10-13,17H,6-9H2,1-5H3
InChIKeyDWFXJFUAQBBQGI-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate
CID 65087798
methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate
CID 107450367
methyl 2-(4,4-difluorocyclohexyl)propanoate
CID 76804780
methyl (2R)-2-amino-2-(4,4-difluorocyclohexyl)acetate
CID 71742057
methyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate
CID 114502129
(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate
CID 67878024
bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
CID 154133778
1-butan-2-yl-4-propan-2-ylcyclohexan-1-ol
CID 79444321
methyl 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)-3-methylbutanoate
CID 115511103
N-(1-methyl-4-propan-2-ylcyclohexyl)acetamide
CID 146393556
2-hydroxyethyl (1-methyl-4-propan-2-ylcyclohexyl) carbonate
CID 138488184
2-(1-hydroxy-4-propan-2-ylcycloheptyl)pentanoic acid
CID 83042358

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate (CID 55106440) is methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate is COC(=O)C(C(C)C)C1(O)CCC(C(C)C)CC1.
What is the InChIKey of methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate?
The InChIKey is DWFXJFUAQBBQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-10(2)12-6-8-15(17,9-7-12)13(11(3)4)14(16)18-5/h10-13,17H,6-9H2,1-5H3.
What are the key properties of methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate?
methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate has a molecular weight of 256.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate is sourced from PubChem (CID 55106440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).