methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate

C12H16O3 — CID 163998102

IUPACmethyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate
SMILESC#CCC1=C[C@H](OC)[C@@H](C(=O)OC)CC1
InChIInChI=1S/C12H16O3/c1-4-5-9-6-7-10(12(13)15-3)11(8-9)14-2/h1,8,10-11H,5-7H2,2-3H3/t10-,11-/m0/s1
InChIKeyUGMVTTMYCGQEJZ-QWRGUYRKSA-N
MW208.26 g/mol
LogP1.53
Rot. Bonds3

About methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate

methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate (PubChem CID 163998102) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate
PubChem CID163998102
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate
SMILESC#CCC1=C[C@H](OC)[C@@H](C(=O)OC)CC1
InChIInChI=1S/C12H16O3/c1-4-5-9-6-7-10(12(13)15-3)11(8-9)14-2/h1,8,10-11H,5-7H2,2-3H3/t10-,11-/m0/s1
InChIKeyUGMVTTMYCGQEJZ-QWRGUYRKSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 10639444
methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 10669635
methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 11121307
methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate
CID 10596068
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 102518560
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 4-hydroxyoxane-3-carboxylate
CID 82596115
trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
CID 22214590
dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate
CID 102244395
methyl (1R)-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate
CID 102330651

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate (CID 163998102) is methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate is C#CCC1=C[C@H](OC)[C@@H](C(=O)OC)CC1.
What is the InChIKey of methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate?
The InChIKey is UGMVTTMYCGQEJZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-9-6-7-10(12(13)15-3)11(8-9)14-2/h1,8,10-11H,5-7H2,2-3H3/t10-,11-/m0/s1.
What are the key properties of methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate?
methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 163998102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).