(Z)-4-methoxyhex-4-en-2-one;2-methylheptane

C15H30O2 — CID 176715183

IUPAC(Z)-4-methoxyhex-4-en-2-one;2-methylheptane
SMILESC/C=C(/CC(C)=O)OC.CCCCCC(C)C
InChIInChI=1S/C8H18.C7H12O2/c1-4-5-6-7-8(2)3;1-4-7(9-3)5-6(2)8/h8H,4-7H2,1-3H3;4H,5H2,1-3H3/b;7-4-
InChIKeyDMYNLWLTBFWQHR-LVQJCHRMSA-N
MW242.40 g/mol
LogP4.74
Rot. Bonds7

About (Z)-4-methoxyhex-4-en-2-one;2-methylheptane

(Z)-4-methoxyhex-4-en-2-one;2-methylheptane (PubChem CID 176715183) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is (Z)-4-methoxyhex-4-en-2-one;2-methylheptane.

Molecular Properties

Compound Name(Z)-4-methoxyhex-4-en-2-one;2-methylheptane
PubChem CID176715183
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name(Z)-4-methoxyhex-4-en-2-one;2-methylheptane
SMILESC/C=C(/CC(C)=O)OC.CCCCCC(C)C
InChIInChI=1S/C8H18.C7H12O2/c1-4-5-6-7-8(2)3;1-4-7(9-3)5-6(2)8/h8H,4-7H2,1-3H3;4H,5H2,1-3H3/b;7-4-
InChIKeyDMYNLWLTBFWQHR-LVQJCHRMSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Isopropyl-3-methoxy-cyclohex-3-enone
CID 22260170
4-Methoxy-6-methylhept-4-EN-2-one
CID 71400112
(Z)-4-methoxy-6-methylhept-4-en-2-one
CID 133681457

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methoxyhex-4-en-2-one;2-methylheptane?
The IUPAC name of (Z)-4-methoxyhex-4-en-2-one;2-methylheptane (CID 176715183) is (Z)-4-methoxyhex-4-en-2-one;2-methylheptane.
What is the SMILES notation for (Z)-4-methoxyhex-4-en-2-one;2-methylheptane?
The canonical SMILES for (Z)-4-methoxyhex-4-en-2-one;2-methylheptane is C/C=C(/CC(C)=O)OC.CCCCCC(C)C.
What is the InChIKey of (Z)-4-methoxyhex-4-en-2-one;2-methylheptane?
The InChIKey is DMYNLWLTBFWQHR-LVQJCHRMSA-N. The full InChI is InChI=1S/C8H18.C7H12O2/c1-4-5-6-7-8(2)3;1-4-7(9-3)5-6(2)8/h8H,4-7H2,1-3H3;4H,5H2,1-3H3/b;7-4-.
What are the key properties of (Z)-4-methoxyhex-4-en-2-one;2-methylheptane?
(Z)-4-methoxyhex-4-en-2-one;2-methylheptane has a molecular weight of 242.40 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methoxyhex-4-en-2-one;2-methylheptane is sourced from PubChem (CID 176715183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).