5-chloro-2-methylhept-1-ene-3,4-dione

C8H11ClO2 — CID 175134675

IUPAC5-chloro-2-methylhept-1-ene-3,4-dione
SMILESC=C(C)C(=O)C(=O)C(Cl)CC
InChIInChI=1S/C8H11ClO2/c1-4-6(9)8(11)7(10)5(2)3/h6H,2,4H2,1,3H3
InChIKeyVTCVUUXXROKLNH-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.72
Rot. Bonds4

About 5-chloro-2-methylhept-1-ene-3,4-dione

5-chloro-2-methylhept-1-ene-3,4-dione (PubChem CID 175134675) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 5-chloro-2-methylhept-1-ene-3,4-dione.

Molecular Properties

Compound Name5-chloro-2-methylhept-1-ene-3,4-dione
PubChem CID175134675
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name5-chloro-2-methylhept-1-ene-3,4-dione
SMILESC=C(C)C(=O)C(=O)C(Cl)CC
InChIInChI=1S/C8H11ClO2/c1-4-6(9)8(11)7(10)5(2)3/h6H,2,4H2,1,3H3
InChIKeyVTCVUUXXROKLNH-UHFFFAOYSA-N
XLogP1.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-oxopentanoic acid
CID 87224435
benzene;4-chlorohexane-2,3-dione
CID 175219407
acetyl 3-chloro-2-oxopentanoate
CID 175241651
4-ethyl-2-methylhex-1-en-3-one
CID 115780929
1,1-dichloropropane;propan-2-one
CID 174776719
N-(1-chloropropyl)-2-methylprop-2-enamide
CID 23228242
CID 91532405
CID 91532405
2-chlorobutanoate
CID 22062893
(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium
CID 87247999
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
1,1-diethoxy-3-methylbut-3-en-2-one
CID 79495451
4-chloro-1-hydroxyhexan-3-one
CID 45119147

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylhept-1-ene-3,4-dione?
The IUPAC name of 5-chloro-2-methylhept-1-ene-3,4-dione (CID 175134675) is 5-chloro-2-methylhept-1-ene-3,4-dione.
What is the SMILES notation for 5-chloro-2-methylhept-1-ene-3,4-dione?
The canonical SMILES for 5-chloro-2-methylhept-1-ene-3,4-dione is C=C(C)C(=O)C(=O)C(Cl)CC.
What is the InChIKey of 5-chloro-2-methylhept-1-ene-3,4-dione?
The InChIKey is VTCVUUXXROKLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-4-6(9)8(11)7(10)5(2)3/h6H,2,4H2,1,3H3.
What are the key properties of 5-chloro-2-methylhept-1-ene-3,4-dione?
5-chloro-2-methylhept-1-ene-3,4-dione has a molecular weight of 174.63 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylhept-1-ene-3,4-dione is sourced from PubChem (CID 175134675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).