methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate

C13H24O3 — CID 65087693

IUPACmethyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
SMILESCOC(=O)C(C)C1(O)CCCC(C)(C)CC1
InChIInChI=1S/C13H24O3/c1-10(11(14)16-4)13(15)7-5-6-12(2,3)8-9-13/h10,15H,5-9H2,1-4H3
InChIKeyIGXHFIRDRBQZIG-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.52
Rot. Bonds2

About methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate

methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate (PubChem CID 65087693) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
PubChem CID65087693
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
SMILESCOC(=O)C(C)C1(O)CCCC(C)(C)CC1
InChIInChI=1S/C13H24O3/c1-10(11(14)16-4)13(15)7-5-6-12(2,3)8-9-13/h10,15H,5-9H2,1-4H3
InChIKeyIGXHFIRDRBQZIG-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.52
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
tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
CID 66339645
methyl 2-(1-ethyl-4-hydroxypiperidin-4-yl)propanoate
CID 62393991
ethyl 2-(1-hydroxycyclononyl)propanoate
CID 15353413
methyl 2-(1-cyclopropyl-3-hydroxypyrrolidin-3-yl)propanoate
CID 62977549
methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate
CID 65084501
methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate
CID 79396736
methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate
CID 11020640
methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate
CID 116774987
methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate
CID 66098922
methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate
CID 65121253
methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate
CID 107450367

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate?
The IUPAC name of methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate (CID 65087693) is methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate.
What is the SMILES notation for methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate?
The canonical SMILES for methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate is COC(=O)C(C)C1(O)CCCC(C)(C)CC1.
What is the InChIKey of methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate?
The InChIKey is IGXHFIRDRBQZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(11(14)16-4)13(15)7-5-6-12(2,3)8-9-13/h10,15H,5-9H2,1-4H3.
What are the key properties of methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate?
methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate has a molecular weight of 228.33 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate is sourced from PubChem (CID 65087693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).