methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate

C9H16O3 — CID 115013996

IUPACmethyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(CO)CC(C)(C)C1
InChIInChI=1S/C9H16O3/c1-8(2)4-9(5-8,6-10)7(11)12-3/h10H,4-6H2,1-3H3
InChIKeyCYROSNUXRUYXBG-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.96
Rot. Bonds2

About methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate

methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate (PubChem CID 115013996) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate
PubChem CID115013996
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(CO)CC(C)(C)C1
InChIInChI=1S/C9H16O3/c1-8(2)4-9(5-8,6-10)7(11)12-3/h10H,4-6H2,1-3H3
InChIKeyCYROSNUXRUYXBG-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate
CID 115013730
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
methyl 4-(hydroxymethyl)-1-methoxypiperidine-4-carboxylate
CID 58427978
methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate
CID 138319906
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 10796998
methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118380454
methyl 1-(2-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate
CID 90016982
1-(3-methoxypropyl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 125453432
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate
CID 146155096
methyl 1-ethyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842789

Frequently Asked Questions

What is the IUPAC name of methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate (CID 115013996) is methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate is COC(=O)C1(CO)CC(C)(C)C1.
What is the InChIKey of methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate?
The InChIKey is CYROSNUXRUYXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2)4-9(5-8,6-10)7(11)12-3/h10H,4-6H2,1-3H3.
What are the key properties of methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate?
methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 115013996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).