6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene

C25H46 — CID 91030926

IUPAC6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene
SMILESCCC1C2CC2C(C)=C(C)C(C)CC1C(CC)(CC)C(C)(CC)CC
InChIInChI=1S/C25H46/c1-10-20-22-16-21(22)19(8)18(7)17(6)15-23(20)25(13-4,14-5)24(9,11-2)12-3/h17,20-23H,10-16H2,1-9H3
InChIKeyXVJKRXSHGOWBTD-UHFFFAOYSA-N
MW346.64 g/mol
LogP8.27
Rot. Bonds7

About 6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene

6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene (PubChem CID 91030926) has the molecular formula C25H46 and a molecular weight of 346.64 g/mol. Its IUPAC name is 6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene.

Molecular Properties

Compound Name6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene
PubChem CID91030926
Molecular FormulaC25H46
Molecular Weight346.64 g/mol
Exact Mass346.36
IUPAC Name6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene
SMILESCCC1C2CC2C(C)=C(C)C(C)CC1C(CC)(CC)C(C)(CC)CC
InChIInChI=1S/C25H46/c1-10-20-22-16-21(22)19(8)18(7)17(6)15-23(20)25(13-4,14-5)24(9,11-2)12-3/h17,20-23H,10-16H2,1-9H3
InChIKeyXVJKRXSHGOWBTD-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene?
The IUPAC name of 6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene (CID 91030926) is 6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene.
What is the SMILES notation for 6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene?
The canonical SMILES for 6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene is CCC1C2CC2C(C)=C(C)C(C)CC1C(CC)(CC)C(C)(CC)CC.
What is the InChIKey of 6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene?
The InChIKey is XVJKRXSHGOWBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46/c1-10-20-22-16-21(22)19(8)18(7)17(6)15-23(20)25(13-4,14-5)24(9,11-2)12-3/h17,20-23H,10-16H2,1-9H3.
What are the key properties of 6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene?
6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene has a molecular weight of 346.64 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-diethyl-4-methylhexan-3-yl)-7-ethyl-2,3,4-trimethylbicyclo[6.1.0]non-2-ene is sourced from PubChem (CID 91030926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).