ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate

C19H32O2 — CID 167457716

IUPACethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate
SMILESCC.CCCCC(C)(C)C(=O)OCC1=CC2C(C)C2C=C1
InChIInChI=1S/C17H26O2.C2H6/c1-5-6-9-17(3,4)16(18)19-11-13-7-8-14-12(2)15(14)10-13;1-2/h7-8,10,12,14-15H,5-6,9,11H2,1-4H3;1-2H3
InChIKeyVYAPSQMKHOTFBW-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.15
Rot. Bonds6

About ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate

ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate (PubChem CID 167457716) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate.

Molecular Properties

Compound Nameethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate
PubChem CID167457716
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Nameethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate
SMILESCC.CCCCC(C)(C)C(=O)OCC1=CC2C(C)C2C=C1
InChIInChI=1S/C17H26O2.C2H6/c1-5-6-9-17(3,4)16(18)19-11-13-7-8-14-12(2)15(14)10-13;1-2/h7-8,10,12,14-15H,5-6,9,11H2,1-4H3;1-2H3
InChIKeyVYAPSQMKHOTFBW-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate?
The IUPAC name of ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate (CID 167457716) is ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate.
What is the SMILES notation for ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate?
The canonical SMILES for ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate is CC.CCCCC(C)(C)C(=O)OCC1=CC2C(C)C2C=C1.
What is the InChIKey of ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate?
The InChIKey is VYAPSQMKHOTFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2.C2H6/c1-5-6-9-17(3,4)16(18)19-11-13-7-8-14-12(2)15(14)10-13;1-2/h7-8,10,12,14-15H,5-6,9,11H2,1-4H3;1-2H3.
What are the key properties of ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate?
ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate has a molecular weight of 292.46 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl 2,2-dimethylhexanoate is sourced from PubChem (CID 167457716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).