propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate

C10H16O3 — CID 155431026

IUPACpropan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CC=C[C@@H](O)C1
InChIInChI=1S/C10H16O3/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3,5,7-9,11H,4,6H2,1-2H3/t8-,9-/m1/s1
InChIKeyATQZDLCYWYCOQO-RKDXNWHRSA-N
MW184.24 g/mol
LogP1.27
Rot. Bonds2

About propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate

propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate (PubChem CID 155431026) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate
PubChem CID155431026
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Namepropan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CC=C[C@@H](O)C1
InChIInChI=1S/C10H16O3/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3,5,7-9,11H,4,6H2,1-2H3/t8-,9-/m1/s1
InChIKeyATQZDLCYWYCOQO-RKDXNWHRSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.27
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

ethyl 5-hydroxycyclohex-3-ene-1-carboxylate
CID 72828488
1-(5-hydroxycyclohex-3-en-1-yl)ethanone
CID 71436445
(1S,5S)-5-hydroxy-N-methylcyclohex-3-ene-1-carboxamide
CID 45084418
propan-2-yl cyclopropanecarboxylate
CID 550170
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084
benzyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate
CID 11356711
propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 142358356
methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 134872441
propan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 25094471
propan-2-yl 3,3-difluorocyclobutane-1-carboxylate
CID 131200165
propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 15930981
dipropan-2-yl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-dicarboxylate
CID 142713572

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
The IUPAC name of propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate (CID 155431026) is propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate is CC(C)OC(=O)[C@@H]1CC=C[C@@H](O)C1.
What is the InChIKey of propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
The InChIKey is ATQZDLCYWYCOQO-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3,5,7-9,11H,4,6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate has a molecular weight of 184.24 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,5S)-5-hydroxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 155431026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).