[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate

C14H24O2 — CID 71371222

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
SMILESCC=CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H24O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h5-6,10-13H,7-9H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyDNVICYQGCINFSQ-FRRDWIJNSA-N
MW224.34 g/mol
LogP3.57
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate (PubChem CID 71371222) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
PubChem CID71371222
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
SMILESCC=CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H24O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h5-6,10-13H,7-9H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyDNVICYQGCINFSQ-FRRDWIJNSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate
CID 68914350
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate (CID 71371222) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate is CC=CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate?
The InChIKey is DNVICYQGCINFSQ-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h5-6,10-13H,7-9H2,1-4H3/t11-,12+,13-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate has a molecular weight of 224.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate is sourced from PubChem (CID 71371222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).