dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate

C19H29IO4 — CID 12033471

IUPACdimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
SMILESCCCCCC/C(I)=C1/C[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@@H]2C1
InChIInChI=1S/C19H29IO4/c1-4-5-6-7-8-16(20)13-9-14-11-19(17(21)23-2,18(22)24-3)12-15(14)10-13/h14-15H,4-12H2,1-3H3/b16-13-/t14-,15+/m0/s1
InChIKeyLKCLQZKDAIVNJW-HRVKVGKRSA-N
MW448.34 g/mol
LogP4.80
Rot. Bonds7

About dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate

dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate (PubChem CID 12033471) has the molecular formula C19H29IO4 and a molecular weight of 448.34 g/mol. Its IUPAC name is dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
PubChem CID12033471
Molecular FormulaC19H29IO4
Molecular Weight448.34 g/mol
Exact Mass448.11
IUPAC Namedimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
SMILESCCCCCC/C(I)=C1/C[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@@H]2C1
InChIInChI=1S/C19H29IO4/c1-4-5-6-7-8-16(20)13-9-14-11-19(17(21)23-2,18(22)24-3)12-15(14)10-13/h14-15H,4-12H2,1-3H3/b16-13-/t14-,15+/m0/s1
InChIKeyLKCLQZKDAIVNJW-HRVKVGKRSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.80
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 7826
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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate (CID 12033471) is dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate is CCCCCC/C(I)=C1/C[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@@H]2C1.
What is the InChIKey of dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
The InChIKey is LKCLQZKDAIVNJW-HRVKVGKRSA-N. The full InChI is InChI=1S/C19H29IO4/c1-4-5-6-7-8-16(20)13-9-14-11-19(17(21)23-2,18(22)24-3)12-15(14)10-13/h14-15H,4-12H2,1-3H3/b16-13-/t14-,15+/m0/s1.
What are the key properties of dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate has a molecular weight of 448.34 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 12033471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).