[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate

C12H16O4 — CID 71770136

IUPAC[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate
SMILESC=C=CC(=O)O[C@@H]1C=C[C@@](C)(OCOC)C1
InChIInChI=1S/C12H16O4/c1-4-5-11(13)16-10-6-7-12(2,8-10)15-9-14-3/h5-7,10H,1,8-9H2,2-3H3/t10-,12-/m1/s1
InChIKeyVNUTWVJBJISTBF-ZYHUDNBSSA-N
MW224.26 g/mol
LogP1.58
Rot. Bonds5

About [(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate

[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate (PubChem CID 71770136) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate.

Molecular Properties

Compound Name[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate
PubChem CID71770136
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate
SMILESC=C=CC(=O)O[C@@H]1C=C[C@@](C)(OCOC)C1
InChIInChI=1S/C12H16O4/c1-4-5-11(13)16-10-6-7-12(2,8-10)15-9-14-3/h5-7,10H,1,8-9H2,2-3H3/t10-,12-/m1/s1
InChIKeyVNUTWVJBJISTBF-ZYHUDNBSSA-N
XLogP1.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-O-[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] 1-O-methyl 2-(1,3-dioxolan-2-ylidene)propanedioate
CID 71769999
4-hydroxy-3-methoxy-4-(methoxymethoxy)cyclohexa-1,5-diene-1-carbaldehyde
CID 139713616
silyl buta-2,3-dienoate
CID 174913933
1-methoxyethyl buta-2,3-dienoate
CID 21057454
methylsilyl buta-2,3-dienoate
CID 123240831
trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 13272137
4-[2-(methoxymethoxy)ethyl]-6-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 11770519
methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate
CID 10632822
dimethoxymethane;methyl prop-2-enoate
CID 162245850
methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate
CID 101455732
methyl 2,4,4-trimethyl-1-(prop-2-enylamino)cyclopentane-1-carboxylate
CID 106663394
methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate
CID 163297842

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate?
The IUPAC name of [(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate (CID 71770136) is [(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate.
What is the SMILES notation for [(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate?
The canonical SMILES for [(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate is C=C=CC(=O)O[C@@H]1C=C[C@@](C)(OCOC)C1.
What is the InChIKey of [(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate?
The InChIKey is VNUTWVJBJISTBF-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-11(13)16-10-6-7-12(2,8-10)15-9-14-3/h5-7,10H,1,8-9H2,2-3H3/t10-,12-/m1/s1.
What are the key properties of [(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate?
[(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate has a molecular weight of 224.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-(methoxymethoxy)-4-methylcyclopent-2-en-1-yl] buta-2,3-dienoate is sourced from PubChem (CID 71770136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).