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

C38H72N2O3 — CID 159103660

IUPAC(E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide
SMILESCC(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/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/b4*6-5+
InChIKeyKDPJVBIAWWTFBH-BLTHDUHDSA-N
MW605.01 g/mol
LogP9.75
Rot. Bonds14

About (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;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;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide (PubChem CID 159103660) has the molecular formula C38H72N2O3 and a molecular weight of 605.01 g/mol. Its IUPAC name is (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;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;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide
PubChem CID159103660
Molecular FormulaC38H72N2O3
Molecular Weight605.01 g/mol
Exact Mass604.55
IUPAC Name(E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide
SMILESCC(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/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/b4*6-5+
InChIKeyKDPJVBIAWWTFBH-BLTHDUHDSA-N
XLogP9.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 59.75
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;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;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide (CID 159103660) is (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;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;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;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide is 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;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide?
The InChIKey is KDPJVBIAWWTFBH-BLTHDUHDSA-N. The full InChI is InChI=1S/2C10H19NO.C9H16O.C9H18/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/b4*6-5+.
What are the key properties of (E)-2,6-dimethylhept-3-ene;(E)-2,6-dimethylhept-4-en-3-one;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;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide has a molecular weight of 605.01 g/mol, XLogP of 9.75, 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;2-methyl-N-[(E)-4-methylpent-2-enyl]propanamide;(E)-5-methyl-N-propan-2-ylhex-3-enamide is sourced from PubChem (CID 159103660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).