ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate

C13H22O3 — CID 102030882

IUPACethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)OCC)(C(C)(C)O)C1
InChIInChI=1S/C13H22O3/c1-5-16-11(14)13(12(3,4)15)8-6-7-10(2)9-13/h15H,2,5-9H2,1,3-4H3
InChIKeyFUEJNQPPPQSLJK-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.44
Rot. Bonds3

About ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate

ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate (PubChem CID 102030882) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate
PubChem CID102030882
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C(=O)OCC)(C(C)(C)O)C1
InChIInChI=1S/C13H22O3/c1-5-16-11(14)13(12(3,4)15)8-6-7-10(2)9-13/h15H,2,5-9H2,1,3-4H3
InChIKeyFUEJNQPPPQSLJK-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Negombatodiol
CID 46939592
methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate
CID 163039850
Orxgagxxnjswfj-uhfffaoysa-
CID 10890027
Ethyl 3-ethenyl-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylate
CID 13717348
Ethyl 1-hydroxy-alpha,alpha-dimethylcyclohexaneacetate
CID 13296556
Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
Ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate
CID 10375439
Dimethyl 4-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1,1-dicarboxylate
CID 11242683
cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 11469912
ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285078
Diethyl 3,5-dimethylidenecyclohexane-1,1-dicarboxylate
CID 101809751
trans-ethyl (1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)-4-methylidenecyclohexane-1-carboxylate
CID 101847807

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate (CID 102030882) is ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate is C=C1CCCC(C(=O)OCC)(C(C)(C)O)C1.
What is the InChIKey of ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate?
The InChIKey is FUEJNQPPPQSLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-16-11(14)13(12(3,4)15)8-6-7-10(2)9-13/h15H,2,5-9H2,1,3-4H3.
What are the key properties of ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate?
ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxypropan-2-yl)-3-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 102030882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).