oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate

C13H18O4 — CID 144680750

IUPACoxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate
SMILESC=C(/C=C\C(=C)C(=O)OC1CCCCO1)OC
InChIInChI=1S/C13H18O4/c1-10(7-8-11(2)15-3)13(14)17-12-6-4-5-9-16-12/h7-8,12H,1-2,4-6,9H2,3H3/b8-7-
InChIKeyBAGUFMKJADCVCN-FPLPWBNLSA-N
MW238.28 g/mol
LogP2.33
Rot. Bonds5

About oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate

oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate (PubChem CID 144680750) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate.

Molecular Properties

Compound Nameoxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate
PubChem CID144680750
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameoxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate
SMILESC=C(/C=C\C(=C)C(=O)OC1CCCCO1)OC
InChIInChI=1S/C13H18O4/c1-10(7-8-11(2)15-3)13(14)17-12-6-4-5-9-16-12/h7-8,12H,1-2,4-6,9H2,3H3/b8-7-
InChIKeyBAGUFMKJADCVCN-FPLPWBNLSA-N
XLogP2.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate with MolForge

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Related Compounds

Methyl 2-ethyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate
CID 10732689
methyl (2E,4E)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134902146
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
ethyl (Z)-3-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
CID 5469969
(2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one
CID 10060672
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583
propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 14214411
methyl (2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dienoate
CID 134972652
methyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134993482
methyl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 5962826
Methyl 3-methyl-6-(tetrahydro-2H-pyran-2-yloxy)-2,4-hexadienoate
CID 6477579

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate?
The IUPAC name of oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate (CID 144680750) is oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate.
What is the SMILES notation for oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate?
The canonical SMILES for oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate is C=C(/C=C\C(=C)C(=O)OC1CCCCO1)OC.
What is the InChIKey of oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate?
The InChIKey is BAGUFMKJADCVCN-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H18O4/c1-10(7-8-11(2)15-3)13(14)17-12-6-4-5-9-16-12/h7-8,12H,1-2,4-6,9H2,3H3/b8-7-.
What are the key properties of oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate?
oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate has a molecular weight of 238.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl (3Z)-5-methoxy-2-methylidenehexa-3,5-dienoate is sourced from PubChem (CID 144680750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).