[3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

C23H30O4 — CID 154990076

IUPAC[3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC(C)=C(/C(=C/C=C(\C)OC(=O)C(=C)C)CC)C(C)C1
InChIInChI=1S/C23H30O4/c1-9-19(11-10-18(8)26-22(24)14(2)3)21-16(6)12-20(13-17(21)7)27-23(25)15(4)5/h10-12,17H,2,4,9,13H2,1,3,5-8H3/b18-10+,19-11+
InChIKeyIYKHBFIPWLITSK-XOBNHNQQSA-N
MW370.49 g/mol
LogP5.71
Rot. Bonds7

About [3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

[3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 154990076) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is [3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
PubChem CID154990076
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name[3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC(C)=C(/C(=C/C=C(\C)OC(=O)C(=C)C)CC)C(C)C1
InChIInChI=1S/C23H30O4/c1-9-19(11-10-18(8)26-22(24)14(2)3)21-16(6)12-20(13-17(21)7)27-23(25)15(4)5/h10-12,17H,2,4,9,13H2,1,3,5-8H3/b18-10+,19-11+
InChIKeyIYKHBFIPWLITSK-XOBNHNQQSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.71
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'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (CID 154990076) is [3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CC(C)=C(/C(=C/C=C(\C)OC(=O)C(=C)C)CC)C(C)C1.
What is the InChIKey of [3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The InChIKey is IYKHBFIPWLITSK-XOBNHNQQSA-N. The full InChI is InChI=1S/C23H30O4/c1-9-19(11-10-18(8)26-22(24)14(2)3)21-16(6)12-20(13-17(21)7)27-23(25)15(4)5/h10-12,17H,2,4,9,13H2,1,3,5-8H3/b18-10+,19-11+.
What are the key properties of [3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
[3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 370.49 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[(3E,5E)-6-(2-methylprop-2-enoyloxy)hepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 154990076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).