methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate

C15H28O3 — CID 65087798

IUPACmethyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C1(O)CCCC(C)(C)CC1
InChIInChI=1S/C15H28O3/c1-11(2)12(13(16)18-5)15(17)8-6-7-14(3,4)9-10-15/h11-12,17H,6-10H2,1-5H3
InChIKeyFUDDSHGXJUQSOL-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.15
Rot. Bonds3

About methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate

methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate (PubChem CID 65087798) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate
PubChem CID65087798
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namemethyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C1(O)CCCC(C)(C)CC1
InChIInChI=1S/C15H28O3/c1-11(2)12(13(16)18-5)15(17)8-6-7-14(3,4)9-10-15/h11-12,17H,6-10H2,1-5H3
InChIKeyFUDDSHGXJUQSOL-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
CID 65087693
methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate
CID 55106440
tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
CID 66339645
3-amino-2-(1-hydroxycyclobutyl)butanamide
CID 91827576
methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate
CID 116774987
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-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)-3-methylbutanoate
CID 115511103
ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate
CID 66038836
methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate
CID 66098922
methyl (2S)-2-amino-2-(1-methylcyclopropyl)acetate
CID 156751440

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate (CID 65087798) is methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate is COC(=O)C(C(C)C)C1(O)CCCC(C)(C)CC1.
What is the InChIKey of methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate?
The InChIKey is FUDDSHGXJUQSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-11(2)12(13(16)18-5)15(17)8-6-7-14(3,4)9-10-15/h11-12,17H,6-10H2,1-5H3.
What are the key properties of methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate?
methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate has a molecular weight of 256.39 g/mol, XLogP of 3.15, 3 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)-3-methylbutanoate is sourced from PubChem (CID 65087798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).