[(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate

C22H32O5 — CID 143515230

IUPAC[(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate
SMILESC=C(/C=C\C(=C/C)OC)COC(=O)[C@@]1(C)C(=C)C(=O)OC1CCCCCC
InChIInChI=1S/C22H32O5/c1-7-9-10-11-12-19-22(5,17(4)20(23)27-19)21(24)26-15-16(3)13-14-18(8-2)25-6/h8,13-14,19H,3-4,7,9-12,15H2,1-2,5-6H3/b14-13-,18-8+/t19?,22-/m0/s1
InChIKeyBPTOEASQXAGGKU-SYDXMATASA-N
MW376.49 g/mol
LogP4.65
Rot. Bonds11

About [(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate

[(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate (PubChem CID 143515230) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Name[(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate
PubChem CID143515230
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate
SMILESC=C(/C=C\C(=C/C)OC)COC(=O)[C@@]1(C)C(=C)C(=O)OC1CCCCCC
InChIInChI=1S/C22H32O5/c1-7-9-10-11-12-19-22(5,17(4)20(23)27-19)21(24)26-15-16(3)13-14-18(8-2)25-6/h8,13-14,19H,3-4,7,9-12,15H2,1-2,5-6H3/b14-13-,18-8+/t19?,22-/m0/s1
InChIKeyBPTOEASQXAGGKU-SYDXMATASA-N
XLogP4.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate with MolForge

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Related Compounds

methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate
CID 10990735
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455
methyl (4R,5R,6R)-6-heptyl-5-methyl-3-methylidene-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate
CID 101451603
(2R)-2-hexyl-4-methylidene-5-oxo-N-prop-2-enyloxolane-3-carboxamide
CID 89207420
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10954857
methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
CID 70621568
[(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate
CID 156757383
hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
CID 102357004
methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
CID 101237655
3-heptyl-2-methyloxiran-2-amine
CID 74220849
benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate
CID 86609034
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195

Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate?
The IUPAC name of [(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate (CID 143515230) is [(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate.
What is the SMILES notation for [(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate?
The canonical SMILES for [(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate is C=C(/C=C\C(=C/C)OC)COC(=O)[C@@]1(C)C(=C)C(=O)OC1CCCCCC.
What is the InChIKey of [(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate?
The InChIKey is BPTOEASQXAGGKU-SYDXMATASA-N. The full InChI is InChI=1S/C22H32O5/c1-7-9-10-11-12-19-22(5,17(4)20(23)27-19)21(24)26-15-16(3)13-14-18(8-2)25-6/h8,13-14,19H,3-4,7,9-12,15H2,1-2,5-6H3/b14-13-,18-8+/t19?,22-/m0/s1.
What are the key properties of [(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate?
[(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate has a molecular weight of 376.49 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 143515230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).