ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate

C12H22O5 — CID 100928348

IUPACethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CO)CCC(OC)(OC)CC1
InChIInChI=1S/C12H22O5/c1-4-17-10(14)11(9-13)5-7-12(15-2,16-3)8-6-11/h13H,4-9H2,1-3H3
InChIKeyUCYMQQHAQAXODL-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.09
Rot. Bonds5

About ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate

ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate (PubChem CID 100928348) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate
PubChem CID100928348
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nameethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CO)CCC(OC)(OC)CC1
InChIInChI=1S/C12H22O5/c1-4-17-10(14)11(9-13)5-7-12(15-2,16-3)8-6-11/h13H,4-9H2,1-3H3
InChIKeyUCYMQQHAQAXODL-UHFFFAOYSA-N
XLogP1.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate
CID 170334363
ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 162420364
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate
CID 59379789
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 1-(3-ethoxy-2-hydroxy-3-oxopropyl)cyclopropane-1-carboxylate
CID 155619939
3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
CID 176870184
ethyl 8-(methoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 121279376
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183
sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate
CID 86662608
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 4-ethylpiperidin-1-ium-4-carboxylate
CID 86307047

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate (CID 100928348) is ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate is CCOC(=O)C1(CO)CCC(OC)(OC)CC1.
What is the InChIKey of ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate?
The InChIKey is UCYMQQHAQAXODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-17-10(14)11(9-13)5-7-12(15-2,16-3)8-6-11/h13H,4-9H2,1-3H3.
What are the key properties of ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate?
ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate has a molecular weight of 246.30 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate is sourced from PubChem (CID 100928348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).