diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate

C16H28O4 — CID 68664186

IUPACdiethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate
SMILESCCCCCCC[C@H]1CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H28O4/c1-4-7-8-9-10-11-13-12-16(13,14(17)19-5-2)15(18)20-6-3/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyOCWSCBWVLWMDIC-ZDUSSCGKSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds10

About diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate

diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate (PubChem CID 68664186) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate
PubChem CID68664186
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namediethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate
SMILESCCCCCCC[C@H]1CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H28O4/c1-4-7-8-9-10-11-13-12-16(13,14(17)19-5-2)15(18)20-6-3/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyOCWSCBWVLWMDIC-ZDUSSCGKSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
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'}

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Related Compounds

diethyl 2-(bromomethyl)cyclopropane-1,1-dicarboxylate
CID 12740750
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 21328854
diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate
CID 70601585
cis-(1R,2S)-1-ethoxy-2-hexylcyclopropan-1-ol
CID 102019528
2-heptyl-1-octylcyclopropane-1-carboxamide
CID 57359731
diethyl (2R,3R,4R)-2,3-dimethyl-4-(tributylgermylmethyl)cyclopentane-1,1-dicarboxylate
CID 100944149
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
1,1-dimethyl-2-octylcyclopropane
CID 15329257
ethyl 2,3-dihexylcyclopropane-1-carboxylate
CID 101157938
1,1-dibromo-2-octylcyclopropane
CID 2780238
1,1-dichloro-2-octylcyclopropane
CID 10799099

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate (CID 68664186) is diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate is CCCCCCC[C@H]1CC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate?
The InChIKey is OCWSCBWVLWMDIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-7-8-9-10-11-13-12-16(13,14(17)19-5-2)15(18)20-6-3/h13H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate?
diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 68664186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).