dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate

C12H16O4 — CID 13049317

IUPACdimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1/C=C\CC/C=C\[C@H]1C(=O)OC
InChIInChI=1S/C12H16O4/c1-15-11(13)9-7-5-3-4-6-8-10(9)12(14)16-2/h5-10H,3-4H2,1-2H3/b7-5-,8-6-/t9-,10-/m1/s1
InChIKeyKSJQUQVBKFWMBF-USHGEJHSSA-N
MW224.26 g/mol
LogP1.47
Rot. Bonds2

About dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate

dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate (PubChem CID 13049317) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate
PubChem CID13049317
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1/C=C\CC/C=C\[C@H]1C(=O)OC
InChIInChI=1S/C12H16O4/c1-15-11(13)9-7-5-3-4-6-8-10(9)12(14)16-2/h5-10H,3-4H2,1-2H3/b7-5-,8-6-/t9-,10-/m1/s1
InChIKeyKSJQUQVBKFWMBF-USHGEJHSSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butanedioic acid, 2-(tetrapropenyl)-, 1-methyl ester, strontium salt (2:1)
CID 44150316
Methyl santolinate
CID 565394
methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate
CID 13076812
3-(Methoxycarbonyl)-2,2,3-tri(prop-1-en-1-yl)hex-4-enoate
CID 71371464
3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester
CID 573877
(1S,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 10855713
Dimethyl cis-cyclobut-3-ene-1,2-dicarboxylate
CID 10855912
methyl (4Z)-3-methylocta-4,7-dienoate
CID 139263829
Diethyl cyclohexa-3,5-diene-1,2-dicarboxylate
CID 235169
Succinic acid, isobutyl trans-hex-3-enyl ester
CID 91697905
Succinic acid, cis-hex-3-enyl isobutyl ester
CID 91697929
Succinic acid, 3-methylbut-2-yl cis-hex-3-en-1-yl ester
CID 91698257

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate (CID 13049317) is dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate is COC(=O)[C@@H]1/C=C\CC/C=C\[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate?
The InChIKey is KSJQUQVBKFWMBF-USHGEJHSSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-11(13)9-7-5-3-4-6-8-10(9)12(14)16-2/h5-10H,3-4H2,1-2H3/b7-5-,8-6-/t9-,10-/m1/s1.
What are the key properties of dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate?
dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate is sourced from PubChem (CID 13049317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).