7-(5-oxohept-6-enoxy)hept-1-en-3-one

C14H22O3 — CID 57277547

IUPAC7-(5-oxohept-6-enoxy)hept-1-en-3-one
SMILESC=CC(=O)CCCCOCCCCC(=O)C=C
InChIInChI=1S/C14H22O3/c1-3-13(15)9-5-7-11-17-12-8-6-10-14(16)4-2/h3-4H,1-2,5-12H2
InChIKeyKCKZKZQASHDZBU-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.85
Rot. Bonds12

About 7-(5-oxohept-6-enoxy)hept-1-en-3-one

7-(5-oxohept-6-enoxy)hept-1-en-3-one (PubChem CID 57277547) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 7-(5-oxohept-6-enoxy)hept-1-en-3-one.

Molecular Properties

Compound Name7-(5-oxohept-6-enoxy)hept-1-en-3-one
PubChem CID57277547
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name7-(5-oxohept-6-enoxy)hept-1-en-3-one
SMILESC=CC(=O)CCCCOCCCCC(=O)C=C
InChIInChI=1S/C14H22O3/c1-3-13(15)9-5-7-11-17-12-8-6-10-14(16)4-2/h3-4H,1-2,5-12H2
InChIKeyKCKZKZQASHDZBU-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Oxohept-6-enyl prop-2-enoate
CID 18737317
8-Methoxyoct-1-en-3-one
CID 20672825
6-Propoxyhex-1-en-3-one
CID 57272050
6-(4-Oxohex-5-enoxy)hex-1-en-3-one
CID 57316280
8-Propan-2-yloxyoct-1-en-3-one
CID 58298930
7-[2-[2-(5-Oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 58402340
7-[2-(2-Pentoxyethoxy)ethoxy]hept-1-en-3-one
CID 58427487
6-Propoxyhept-1-en-3-one;hydrate
CID 88846119
7-Methoxyhept-1-en-3-one
CID 124006211
8-(6-Oxooct-7-enoxy)oct-1-en-3-one
CID 140975473
9-(7-Oxonon-8-enoxy)non-1-en-3-one
CID 140975480
5-Oxohept-6-enyl acetate
CID 150863598

Frequently Asked Questions

What is the IUPAC name of 7-(5-oxohept-6-enoxy)hept-1-en-3-one?
The IUPAC name of 7-(5-oxohept-6-enoxy)hept-1-en-3-one (CID 57277547) is 7-(5-oxohept-6-enoxy)hept-1-en-3-one.
What is the SMILES notation for 7-(5-oxohept-6-enoxy)hept-1-en-3-one?
The canonical SMILES for 7-(5-oxohept-6-enoxy)hept-1-en-3-one is C=CC(=O)CCCCOCCCCC(=O)C=C.
What is the InChIKey of 7-(5-oxohept-6-enoxy)hept-1-en-3-one?
The InChIKey is KCKZKZQASHDZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-13(15)9-5-7-11-17-12-8-6-10-14(16)4-2/h3-4H,1-2,5-12H2.
What are the key properties of 7-(5-oxohept-6-enoxy)hept-1-en-3-one?
7-(5-oxohept-6-enoxy)hept-1-en-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-oxohept-6-enoxy)hept-1-en-3-one is sourced from PubChem (CID 57277547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).