[4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

C₂₅H₃₂O₄ — CID 155219878

About [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

[4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 155219878) has the molecular formula C₂₅H₃₂O₄ and a molecular weight of 396.53 g/mol. Its IUPAC name is [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
• PubChem CID: 155219878
• Molecular Formula: C₂₅H₃₂O₄
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.23
• IUPAC Name: [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)OC1=CC=C(C(C)(C)C(C)(C)C2=CC=C(OC(=O)C(=C)C)CC2)CC1
• InChI: InChI=1S/C25H32O4/c1-8-22(26)28-20-13-9-18(10-14-20)24(4,5)25(6,7)19-11-15-21(16-12-19)29-23(27)17(2)3/h8-9,11,13,15H,1-2,10,12,14,16H2,3-7H3
• InChIKey: UNMFVVDEXVYLRA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (CID 155219878) is [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is C=CC(=O)OC1=CC=C(C(C)(C)C(C)(C)C2=CC=C(OC(=O)C(=C)C)CC2)CC1.

What is the InChIKey of [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?

The InChIKey is UNMFVVDEXVYLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-8-22(26)28-20-13-9-18(10-14-20)24(4,5)25(6,7)19-11-15-21(16-12-19)29-23(27)17(2)3/h8-9,11,13,15H,1-2,10,12,14,16H2,3-7H3.

What are the key properties of [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?

[4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 396.53 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 155219878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155219878 — identifiers, structure, computed properties (public domain)

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