2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H32O2 — CID 130437927

IUPAC2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CC(C)CCCC(C)(C)OC(=O)C1C2C=C[C@H](C2)C1(C)C
InChIInChI=1S/C20H32O2/c1-7-14(2)9-8-12-19(3,4)22-18(21)17-15-10-11-16(13-15)20(17,5)6/h7,10-11,14-17H,1,8-9,12-13H2,2-6H3/t14?,15?,16-,17?/m1/s1
InChIKeyFTTXOXZWFYCUBX-ONNPGMOUSA-N
MW304.47 g/mol
LogP5.15
Rot. Bonds7

About 2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate

2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 130437927) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID130437927
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CC(C)CCCC(C)(C)OC(=O)C1C2C=C[C@H](C2)C1(C)C
InChIInChI=1S/C20H32O2/c1-7-14(2)9-8-12-19(3,4)22-18(21)17-15-10-11-16(13-15)20(17,5)6/h7,10-11,14-17H,1,8-9,12-13H2,2-6H3/t14?,15?,16-,17?/m1/s1
InChIKeyFTTXOXZWFYCUBX-ONNPGMOUSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 130437927) is 2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CC(C)CCCC(C)(C)OC(=O)C1C2C=C[C@H](C2)C1(C)C.
What is the InChIKey of 2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FTTXOXZWFYCUBX-ONNPGMOUSA-N. The full InChI is InChI=1S/C20H32O2/c1-7-14(2)9-8-12-19(3,4)22-18(21)17-15-10-11-16(13-15)20(17,5)6/h7,10-11,14-17H,1,8-9,12-13H2,2-6H3/t14?,15?,16-,17?/m1/s1.
What are the key properties of 2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 304.47 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 130437927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).