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

C24H30O4 — CID 155219879

IUPAC[4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1=CC=C(C(C)(C)C(C)(C)C2=CC=C(OC(=O)C=C)CC2)CC1
InChIInChI=1S/C24H30O4/c1-7-21(25)27-19-13-9-17(10-14-19)23(3,4)24(5,6)18-11-15-20(16-12-18)28-22(26)8-2/h7-9,11,13,15H,1-2,10,12,14,16H2,3-6H3
InChIKeyMAIJTWWLLSZKMF-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.71
Rot. Bonds7

About [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] prop-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] prop-2-enoate (PubChem CID 155219879) has the molecular formula C24H30O4 and a molecular weight of 382.50 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] prop-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] prop-2-enoate
PubChem CID155219879
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
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] prop-2-enoate
SMILESC=CC(=O)OC1=CC=C(C(C)(C)C(C)(C)C2=CC=C(OC(=O)C=C)CC2)CC1
InChIInChI=1S/C24H30O4/c1-7-21(25)27-19-13-9-17(10-14-19)23(3,4)24(5,6)18-11-15-20(16-12-18)28-22(26)8-2/h7-9,11,13,15H,1-2,10,12,14,16H2,3-6H3
InChIKeyMAIJTWWLLSZKMF-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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] prop-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] prop-2-enoate (CID 155219879) is [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] prop-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] prop-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] prop-2-enoate is C=CC(=O)OC1=CC=C(C(C)(C)C(C)(C)C2=CC=C(OC(=O)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] prop-2-enoate?
The InChIKey is MAIJTWWLLSZKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-7-21(25)27-19-13-9-17(10-14-19)23(3,4)24(5,6)18-11-15-20(16-12-18)28-22(26)8-2/h7-9,11,13,15H,1-2,10,12,14,16H2,3-6H3.
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] prop-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] prop-2-enoate has a molecular weight of 382.50 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 [4-[2,3-dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 155219879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).