(E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide

C44H96N2O3 — CID 161427452

IUPAC(E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide
SMILESC.C.C.C.C.C.CC(C)/C=C/C(=O)C(C)C.CC(C)/C=C/CC(=O)NC(C)C.CC(C)/C=C/CC(C)C.CC(C)/C=C/CNC(=O)C(C)C
InChIInChI=1S/2C10H19NO.C9H16O.C9H18.6CH4/c1-8(2)6-5-7-11-10(12)9(3)4;1-8(2)6-5-7-10(12)11-9(3)4;1-7(2)5-6-9(10)8(3)4;1-8(2)6-5-7-9(3)4;;;;;;/h2*5-6,8-9H,7H2,1-4H3,(H,11,12);5-8H,1-4H3;5-6,8-9H,7H2,1-4H3;6*1H4/b4*6-5+;;;;;;
InChIKeyVXOBZTKNSGGUDR-IRWRWLCFSA-N
MW701.26 g/mol
LogP13.57
Rot. Bonds14

About (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide

(E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide (PubChem CID 161427452) has the molecular formula C44H96N2O3 and a molecular weight of 701.26 g/mol. Its IUPAC name is (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide.

Molecular Properties

Compound Name(E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide
PubChem CID161427452
Molecular FormulaC44H96N2O3
Molecular Weight701.26 g/mol
Exact Mass700.74
IUPAC Name(E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide
SMILESC.C.C.C.C.C.CC(C)/C=C/C(=O)C(C)C.CC(C)/C=C/CC(=O)NC(C)C.CC(C)/C=C/CC(C)C.CC(C)/C=C/CNC(=O)C(C)C
InChIInChI=1S/2C10H19NO.C9H16O.C9H18.6CH4/c1-8(2)6-5-7-11-10(12)9(3)4;1-8(2)6-5-7-10(12)11-9(3)4;1-7(2)5-6-9(10)8(3)4;1-8(2)6-5-7-9(3)4;;;;;;/h2*5-6,8-9H,7H2,1-4H3,(H,11,12);5-8H,1-4H3;5-6,8-9H,7H2,1-4H3;6*1H4/b4*6-5+;;;;;;
InChIKeyVXOBZTKNSGGUDR-IRWRWLCFSA-N
XLogP13.57
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.26
LogP ≤ 513.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide?
The IUPAC name of (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide (CID 161427452) is (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide.
What is the SMILES notation for (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide?
The canonical SMILES for (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide is C.C.C.C.C.C.CC(C)/C=C/C(=O)C(C)C.CC(C)/C=C/CC(=O)NC(C)C.CC(C)/C=C/CC(C)C.CC(C)/C=C/CNC(=O)C(C)C.
What is the InChIKey of (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide?
The InChIKey is VXOBZTKNSGGUDR-IRWRWLCFSA-N. The full InChI is InChI=1S/2C10H19NO.C9H16O.C9H18.6CH4/c1-8(2)6-5-7-11-10(12)9(3)4;1-8(2)6-5-7-10(12)11-9(3)4;1-7(2)5-6-9(10)8(3)4;1-8(2)6-5-7-9(3)4;;;;;;/h2*5-6,8-9H,7H2,1-4H3,(H,11,12);5-8H,1-4H3;5-6,8-9H,7H2,1-4H3;6*1H4/b4*6-5+;;;;;;.
What are the key properties of (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide?
(E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide has a molecular weight of 701.26 g/mol, XLogP of 13.57, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;methane;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide is sourced from PubChem (CID 161427452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).