dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate

C30H32O4 — CID 100994292

IUPACdimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C(C)C2=C(C)C=C(C(C)(C)C)C=C(/C=C/c3ccccc3)C2=C1C(=O)OC
InChIInChI=1S/C30H32O4/c1-19-13-16-24(28(31)33-6)27(29(32)34-7)26-22(15-14-21-11-9-8-10-12-21)18-23(30(3,4)5)17-20(2)25(19)26/h8-18H,1-7H3/b15-14+
InChIKeyKWQQDIVUVOQDSK-CCEZHUSRSA-N
MW456.58 g/mol
LogP6.46
Rot. Bonds4

About dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate

dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate (PubChem CID 100994292) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate
PubChem CID100994292
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Namedimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C(C)C2=C(C)C=C(C(C)(C)C)C=C(/C=C/c3ccccc3)C2=C1C(=O)OC
InChIInChI=1S/C30H32O4/c1-19-13-16-24(28(31)33-6)27(29(32)34-7)26-22(15-14-21-11-9-8-10-12-21)18-23(30(3,4)5)17-20(2)25(19)26/h8-18H,1-7H3/b15-14+
InChIKeyKWQQDIVUVOQDSK-CCEZHUSRSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-Methoxystrobilurin A
CID 5275634
Ethyl 2-benzylidenebutyrate
CID 6432898
Ethyl 2-(phenylmethylene)butanoate
CID 3016849
(5,8,8-Trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 162933872
Buta-1,3-diene;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene
CID 168285
Butyl prop-2-enoate;2-methylidenebutanedioic acid;styrene
CID 168596
Methyl methacrylate maleic anhydride styrene
CID 168609
Butyl 2-methylprop-2-enoate;butyl prop-2-enoate;styrene
CID 169048
Butyl prop-2-enoate;2-methylidenebutanedioic acid;2-methylprop-2-enoic acid;styrene
CID 171702
2,2-Bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;styrene
CID 67856328
Butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;styrene
CID 164009272
Butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene
CID 170852387

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate (CID 100994292) is dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate is COC(=O)C1=CC=C(C)C2=C(C)C=C(C(C)(C)C)C=C(/C=C/c3ccccc3)C2=C1C(=O)OC.
What is the InChIKey of dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate?
The InChIKey is KWQQDIVUVOQDSK-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H32O4/c1-19-13-16-24(28(31)33-6)27(29(32)34-7)26-22(15-14-21-11-9-8-10-12-21)18-23(30(3,4)5)17-20(2)25(19)26/h8-18H,1-7H3/b15-14+.
What are the key properties of dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate?
dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate has a molecular weight of 456.58 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate is sourced from PubChem (CID 100994292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).