3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one

C20H30O2 — CID 59946447

IUPAC3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one
SMILESCC/C=C/C=C(C)/C(=C/C1=C(C)C(=O)C(C)CC1(C)C)OC
InChIInChI=1S/C20H30O2/c1-8-9-10-11-14(2)18(22-7)12-17-16(4)19(21)15(3)13-20(17,5)6/h9-12,15H,8,13H2,1-7H3/b10-9+,14-11+,18-12-
InChIKeySWDRGLUJMDKHAE-VMAHDHSESA-N
MW302.46 g/mol
LogP5.38
Rot. Bonds5

About 3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one

3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one (PubChem CID 59946447) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one
PubChem CID59946447
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one
SMILESCC/C=C/C=C(C)/C(=C/C1=C(C)C(=O)C(C)CC1(C)C)OC
InChIInChI=1S/C20H30O2/c1-8-9-10-11-14(2)18(22-7)12-17-16(4)19(21)15(3)13-20(17,5)6/h9-12,15H,8,13H2,1-7H3/b10-9+,14-11+,18-12-
InChIKeySWDRGLUJMDKHAE-VMAHDHSESA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one (CID 59946447) is 3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one is CC/C=C/C=C(C)/C(=C/C1=C(C)C(=O)C(C)CC1(C)C)OC.
What is the InChIKey of 3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?
The InChIKey is SWDRGLUJMDKHAE-VMAHDHSESA-N. The full InChI is InChI=1S/C20H30O2/c1-8-9-10-11-14(2)18(22-7)12-17-16(4)19(21)15(3)13-20(17,5)6/h9-12,15H,8,13H2,1-7H3/b10-9+,14-11+,18-12-.
What are the key properties of 3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?
3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one has a molecular weight of 302.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3E,5E)-2-methoxy-3-methylocta-1,3,5-trienyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one is sourced from PubChem (CID 59946447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).