dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate

C22H28O4 — CID 11760076

IUPACdimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate
SMILESC=C(/C=C/CCCC)C1(Cc2ccccc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C22H28O4/c1-5-6-7-9-12-17(2)21(15-18-13-10-8-11-14-18)16-22(21,19(23)25-3)20(24)26-4/h8-14H,2,5-7,15-16H2,1,3-4H3/b12-9+
InChIKeyNSWCYFZNWGDPIY-FMIVXFBMSA-N
MW356.46 g/mol
LogP4.25
Rot. Bonds9

About dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate

dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate (PubChem CID 11760076) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate
PubChem CID11760076
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namedimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate
SMILESC=C(/C=C/CCCC)C1(Cc2ccccc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C22H28O4/c1-5-6-7-9-12-17(2)21(15-18-13-10-8-11-14-18)16-22(21,19(23)25-3)20(24)26-4/h8-14H,2,5-7,15-16H2,1,3-4H3/b12-9+
InChIKeyNSWCYFZNWGDPIY-FMIVXFBMSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-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

dimethyl 2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-2-propylcyclopropane-1,1-dicarboxylate
CID 10914430
benzyl [(Z)-non-4-enyl] carbonate
CID 135274084
methyl 2-methylideneoct-3-enoate
CID 174297773
1-hydroxy-2-phenylnon-4-en-3-one
CID 174733237
[(3E)-octa-1,3-dien-2-yl]sulfinylbenzene
CID 46928436
[(3E)-nona-1,3-dien-2-yl] benzoate
CID 101413594
methyl (E)-hept-2-enoate
CID 5368087
(11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride
CID 174388614
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
hept-2-enoic acid;methyl 2-methylprop-2-enoate
CID 87141378
benzyl hex-2-enoate
CID 3828590
[3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate
CID 54330486

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate (CID 11760076) is dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate is C=C(/C=C/CCCC)C1(Cc2ccccc2)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate?
The InChIKey is NSWCYFZNWGDPIY-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H28O4/c1-5-6-7-9-12-17(2)21(15-18-13-10-8-11-14-18)16-22(21,19(23)25-3)20(24)26-4/h8-14H,2,5-7,15-16H2,1,3-4H3/b12-9+.
What are the key properties of dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate has a molecular weight of 356.46 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 11760076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).