ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate

C14H22O2 — CID 74019557

IUPACethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC=CC=CC1C(C(=O)OCC)C1(C)C
InChIInChI=1S/C14H22O2/c1-5-7-8-9-10-11-12(14(11,3)4)13(15)16-6-2/h7-12H,5-6H2,1-4H3
InChIKeyYRROPTBXUZTINE-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.34
Rot. Bonds5

About ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate

ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 74019557) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID74019557
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC=CC=CC1C(C(=O)OCC)C1(C)C
InChIInChI=1S/C14H22O2/c1-5-7-8-9-10-11-12(14(11,3)4)13(15)16-6-2/h7-12H,5-6H2,1-4H3
InChIKeyYRROPTBXUZTINE-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate (CID 74019557) is ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate is CCC=CC=CC1C(C(=O)OCC)C1(C)C.
What is the InChIKey of ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is YRROPTBXUZTINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-7-8-9-10-11-12(14(11,3)4)13(15)16-6-2/h7-12H,5-6H2,1-4H3.
What are the key properties of ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate?
ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 74019557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).