dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate

C19H28O6 — CID 70604098

IUPACdimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate
SMILESCC=CCC(/C=C/C1CC1(C(=O)OC)C(=O)OC)OC1CCCCO1
InChIInChI=1S/C19H28O6/c1-4-5-8-15(25-16-9-6-7-12-24-16)11-10-14-13-19(14,17(20)22-2)18(21)23-3/h4-5,10-11,14-16H,6-9,12-13H2,1-3H3/b5-4?,11-10+
InChIKeyHETKPLLSCIXNLK-VAYNQDKLSA-N
MW352.43 g/mol
LogP2.77
Rot. Bonds8

About dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate (PubChem CID 70604098) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate
PubChem CID70604098
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Namedimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate
SMILESCC=CCC(/C=C/C1CC1(C(=O)OC)C(=O)OC)OC1CCCCO1
InChIInChI=1S/C19H28O6/c1-4-5-8-15(25-16-9-6-7-12-24-16)11-10-14-13-19(14,17(20)22-2)18(21)23-3/h4-5,10-11,14-16H,6-9,12-13H2,1-3H3/b5-4?,11-10+
InChIKeyHETKPLLSCIXNLK-VAYNQDKLSA-N
XLogP2.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 135022397
Diethyl trans-2-{3-[(tetrahydropyran-2-yl)oxy]-4-methyl-1-octenyl}cyclopropane-1,1-dicarboxylate
CID 20326977
Dimethyl trans-2-{3-[(Tetrahydropyran-2-yl)oxy]-1-octenyl}cyclopropane-1,1-dicarboxylate
CID 21312660
diethyl 2-(acetyloxymethyl)-3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 21312672
diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 21328855
dimethyl 2-[(E)-4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 21328861
Diethyl trans-2-{3-[(tetrahydropyran-2-yl)oxy]-3-methyl-1-octenyl}cyclopropane-1,1-dicarboxylate
CID 21328862
Dimethyl 2-[3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate
CID 53873495
Dimethyl 2-[4-ethyl-3-(oxan-2-yloxy)dec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 53919030
Diethyl 2-[4-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 53919630
trans-diethyl (2R,3R)-2-(acetyloxymethyl)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 54019742
Dimethyl 2-[3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 54271049

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate (CID 70604098) is dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate is CC=CCC(/C=C/C1CC1(C(=O)OC)C(=O)OC)OC1CCCCO1.
What is the InChIKey of dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is HETKPLLSCIXNLK-VAYNQDKLSA-N. The full InChI is InChI=1S/C19H28O6/c1-4-5-8-15(25-16-9-6-7-12-24-16)11-10-14-13-19(14,17(20)22-2)18(21)23-3/h4-5,10-11,14-16H,6-9,12-13H2,1-3H3/b5-4?,11-10+.
What are the key properties of dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 70604098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).