ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate

C18H28O2 — CID 123899662

IUPACethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCCC=C(C1=CC2C(C1)C2C(=O)OCC)C(C)(C)C
InChIInChI=1S/C18H28O2/c1-6-8-9-15(18(3,4)5)12-10-13-14(11-12)16(13)17(19)20-7-2/h9-10,13-14,16H,6-8,11H2,1-5H3
InChIKeyLZHYSWLEYGFDIP-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.51
Rot. Bonds5

About ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate

ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 123899662) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate
PubChem CID123899662
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCCC=C(C1=CC2C(C1)C2C(=O)OCC)C(C)(C)C
InChIInChI=1S/C18H28O2/c1-6-8-9-15(18(3,4)5)12-10-13-14(11-12)16(13)17(19)20-7-2/h9-10,13-14,16H,6-8,11H2,1-5H3
InChIKeyLZHYSWLEYGFDIP-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate?
The IUPAC name of ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 123899662) is ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate?
The canonical SMILES for ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate is CCCC=C(C1=CC2C(C1)C2C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate?
The InChIKey is LZHYSWLEYGFDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-6-8-9-15(18(3,4)5)12-10-13-14(11-12)16(13)17(19)20-7-2/h9-10,13-14,16H,6-8,11H2,1-5H3.
What are the key properties of ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate?
ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 276.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylhept-3-en-3-yl)bicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 123899662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).