(3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one

C19H28O4 — CID 174178830

IUPAC(3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one
SMILESC=CC(/C(=C\C=C(C)C)C(=C)COCCOC)=C(/OC)C(C)=O
InChIInChI=1S/C19H28O4/c1-8-17(19(22-7)16(5)20)18(10-9-14(2)3)15(4)13-23-12-11-21-6/h8-10H,1,4,11-13H2,2-3,5-7H3/b18-10+,19-17-
InChIKeyJZWDQSSFPNGANW-MNVAPZAZSA-N
MW320.43 g/mol
LogP3.77
Rot. Bonds11

About (3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one

(3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one (PubChem CID 174178830) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one
PubChem CID174178830
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one
SMILESC=CC(/C(=C\C=C(C)C)C(=C)COCCOC)=C(/OC)C(C)=O
InChIInChI=1S/C19H28O4/c1-8-17(19(22-7)16(5)20)18(10-9-14(2)3)15(4)13-23-12-11-21-6/h8-10H,1,4,11-13H2,2-3,5-7H3/b18-10+,19-17-
InChIKeyJZWDQSSFPNGANW-MNVAPZAZSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one?
The IUPAC name of (3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one (CID 174178830) is (3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one.
What is the SMILES notation for (3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one?
The canonical SMILES for (3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one is C=CC(/C(=C\C=C(C)C)C(=C)COCCOC)=C(/OC)C(C)=O.
What is the InChIKey of (3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one?
The InChIKey is JZWDQSSFPNGANW-MNVAPZAZSA-N. The full InChI is InChI=1S/C19H28O4/c1-8-17(19(22-7)16(5)20)18(10-9-14(2)3)15(4)13-23-12-11-21-6/h8-10H,1,4,11-13H2,2-3,5-7H3/b18-10+,19-17-.
What are the key properties of (3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one?
(3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one has a molecular weight of 320.43 g/mol, XLogP of 3.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-ethenyl-3-methoxy-5-[3-(2-methoxyethoxy)prop-1-en-2-yl]-8-methylnona-3,5,7-trien-2-one is sourced from PubChem (CID 174178830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).