3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone

C42H72O — CID 158864042

IUPAC3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone
SMILESC=C(C)C(CC)CC=C(C)C.C=C(C)CCC.C=C(C)CCC(CC)C(=C)C.CC(=O)c1ccccc1.CCC=C(C)C
InChIInChI=1S/2C11H20.C8H8O.2C6H12/c2*1-6-11(10(4)5)8-7-9(2)3;1-7(9)8-5-3-2-4-6-8;2*1-4-5-6(2)3/h7,11H,4,6,8H2,1-3,5H3;11H,2,4,6-8H2,1,3,5H3;2-6H,1H3;5H,4H2,1-3H3;2,4-5H2,1,3H3
InChIKeyJAZQTBGOHRDLHU-UHFFFAOYSA-N
MW593.04 g/mol
LogP14.50
Rot. Bonds13

About 3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone

3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone (PubChem CID 158864042) has the molecular formula C42H72O and a molecular weight of 593.04 g/mol. Its IUPAC name is 3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone.

Molecular Properties

Compound Name3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone
PubChem CID158864042
Molecular FormulaC42H72O
Molecular Weight593.04 g/mol
Exact Mass592.56
IUPAC Name3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone
SMILESC=C(C)C(CC)CC=C(C)C.C=C(C)CCC.C=C(C)CCC(CC)C(=C)C.CC(=O)c1ccccc1.CCC=C(C)C
InChIInChI=1S/2C11H20.C8H8O.2C6H12/c2*1-6-11(10(4)5)8-7-9(2)3;1-7(9)8-5-3-2-4-6-8;2*1-4-5-6(2)3/h7,11H,4,6,8H2,1-3,5H3;11H,2,4,6-8H2,1,3,5H3;2-6H,1H3;5H,4H2,1-3H3;2,4-5H2,1,3H3
InChIKeyJAZQTBGOHRDLHU-UHFFFAOYSA-N
XLogP14.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone?
The IUPAC name of 3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone (CID 158864042) is 3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone.
What is the SMILES notation for 3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone?
The canonical SMILES for 3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone is C=C(C)C(CC)CC=C(C)C.C=C(C)CCC.C=C(C)CCC(CC)C(=C)C.CC(=O)c1ccccc1.CCC=C(C)C.
What is the InChIKey of 3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone?
The InChIKey is JAZQTBGOHRDLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20.C8H8O.2C6H12/c2*1-6-11(10(4)5)8-7-9(2)3;1-7(9)8-5-3-2-4-6-8;2*1-4-5-6(2)3/h7,11H,4,6,8H2,1-3,5H3;11H,2,4,6-8H2,1,3,5H3;2-6H,1H3;5H,4H2,1-3H3;2,4-5H2,1,3H3.
What are the key properties of 3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone?
3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone has a molecular weight of 593.04 g/mol, XLogP of 14.50, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,6-dimethylhepta-1,5-diene;3-ethyl-2,6-dimethylhepta-1,6-diene;2-methylpent-1-ene;2-methylpent-2-ene;1-phenylethanone is sourced from PubChem (CID 158864042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).