2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one

C29H36O5 — CID 142047524

IUPAC2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one
SMILESC=C/C=C\C(=C)c1oc(/C(C(=O)/C=C\C(C)CC(CC)OC)=C(\C=C)OCC=C)cc(=O)c1C
InChIInChI=1S/C29H36O5/c1-9-13-14-21(6)29-22(7)25(31)19-27(34-29)28(26(12-4)33-17-10-2)24(30)16-15-20(5)18-23(11-3)32-8/h9-10,12-16,19-20,23H,1-2,4,6,11,17-18H2,3,5,7-8H3/b14-13-,16-15-,28-26+
InChIKeyHBYMQOAVNICNTB-TUGUMYOOSA-N
MW464.60 g/mol
LogP6.38
Rot. Bonds15

About 2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one

2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one (PubChem CID 142047524) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one.

Molecular Properties

Compound Name2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one
PubChem CID142047524
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one
SMILESC=C/C=C\C(=C)c1oc(/C(C(=O)/C=C\C(C)CC(CC)OC)=C(\C=C)OCC=C)cc(=O)c1C
InChIInChI=1S/C29H36O5/c1-9-13-14-21(6)29-22(7)25(31)19-27(34-29)28(26(12-4)33-17-10-2)24(30)16-15-20(5)18-23(11-3)32-8/h9-10,12-16,19-20,23H,1-2,4,6,11,17-18H2,3,5,7-8H3/b14-13-,16-15-,28-26+
InChIKeyHBYMQOAVNICNTB-TUGUMYOOSA-N
XLogP6.38
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene
CID 91344772
(3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one
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CID 132041590

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one?
The IUPAC name of 2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one (CID 142047524) is 2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one.
What is the SMILES notation for 2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one?
The canonical SMILES for 2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one is C=C/C=C\C(=C)c1oc(/C(C(=O)/C=C\C(C)CC(CC)OC)=C(\C=C)OCC=C)cc(=O)c1C.
What is the InChIKey of 2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one?
The InChIKey is HBYMQOAVNICNTB-TUGUMYOOSA-N. The full InChI is InChI=1S/C29H36O5/c1-9-13-14-21(6)29-22(7)25(31)19-27(34-29)28(26(12-4)33-17-10-2)24(30)16-15-20(5)18-23(11-3)32-8/h9-10,12-16,19-20,23H,1-2,4,6,11,17-18H2,3,5,7-8H3/b14-13-,16-15-,28-26+.
What are the key properties of 2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one?
2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one has a molecular weight of 464.60 g/mol, XLogP of 6.38, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-[(3Z,6Z)-10-methoxy-8-methyl-5-oxo-3-prop-2-enoxydodeca-1,3,6-trien-4-yl]-3-methylpyran-4-one is sourced from PubChem (CID 142047524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).