7-chloro-2-methoxyhept-1-en-3-one

C8H13ClO2 — CID 24976900

IUPAC7-chloro-2-methoxyhept-1-en-3-one
SMILESC=C(OC)C(=O)CCCCCl
InChIInChI=1S/C8H13ClO2/c1-7(11-2)8(10)5-3-4-6-9/h1,3-6H2,2H3
InChIKeyUYLGTVDZEXKMDL-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds6

About 7-chloro-2-methoxyhept-1-en-3-one

7-chloro-2-methoxyhept-1-en-3-one (PubChem CID 24976900) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is 7-chloro-2-methoxyhept-1-en-3-one.

Molecular Properties

Compound Name7-chloro-2-methoxyhept-1-en-3-one
PubChem CID24976900
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name7-chloro-2-methoxyhept-1-en-3-one
SMILESC=C(OC)C(=O)CCCCCl
InChIInChI=1S/C8H13ClO2/c1-7(11-2)8(10)5-3-4-6-9/h1,3-6H2,2H3
InChIKeyUYLGTVDZEXKMDL-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.12
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxydec-1-en-3-one
CID 131862503
methyl 7-chloroheptanoate
CID 529989
6-chloro-N-methoxyhexanamide
CID 90073847
methyl 4-chloro(111C)butanoate
CID 11579134
1,11-dichloroundecane-5,7-dione
CID 154391115
methyl 6-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]hexanoate
CID 164593219
dimethyl 6,7-dioxododecanedioate
CID 71343651
8-chloro-2-methyloct-1-ene
CID 24721692
12-chlorododecan-2-one
CID 162396741
1,15-dichloropentadecan-8-one
CID 175201480
2,6-dichlorohex-1-ene
CID 13050386
5-chloro-2-methylidenepentanoic acid
CID 10953677

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methoxyhept-1-en-3-one?
The IUPAC name of 7-chloro-2-methoxyhept-1-en-3-one (CID 24976900) is 7-chloro-2-methoxyhept-1-en-3-one.
What is the SMILES notation for 7-chloro-2-methoxyhept-1-en-3-one?
The canonical SMILES for 7-chloro-2-methoxyhept-1-en-3-one is C=C(OC)C(=O)CCCCCl.
What is the InChIKey of 7-chloro-2-methoxyhept-1-en-3-one?
The InChIKey is UYLGTVDZEXKMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-7(11-2)8(10)5-3-4-6-9/h1,3-6H2,2H3.
What are the key properties of 7-chloro-2-methoxyhept-1-en-3-one?
7-chloro-2-methoxyhept-1-en-3-one has a molecular weight of 176.64 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methoxyhept-1-en-3-one is sourced from PubChem (CID 24976900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).