6-chloro-2-methylhept-4-yn-3-one

C8H11ClO — CID 10583066

IUPAC6-chloro-2-methylhept-4-yn-3-one
SMILESCC(Cl)C#CC(=O)C(C)C
InChIInChI=1S/C8H11ClO/c1-6(2)8(10)5-4-7(3)9/h6-7H,1-3H3
InChIKeyGICFYOTWDBDPSK-UHFFFAOYSA-N
MW158.63 g/mol
LogP1.84
Rot. Bonds1

About 6-chloro-2-methylhept-4-yn-3-one

6-chloro-2-methylhept-4-yn-3-one (PubChem CID 10583066) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 6-chloro-2-methylhept-4-yn-3-one.

Molecular Properties

Compound Name6-chloro-2-methylhept-4-yn-3-one
PubChem CID10583066
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name6-chloro-2-methylhept-4-yn-3-one
SMILESCC(Cl)C#CC(=O)C(C)C
InChIInChI=1S/C8H11ClO/c1-6(2)8(10)5-4-7(3)9/h6-7H,1-3H3
InChIKeyGICFYOTWDBDPSK-UHFFFAOYSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-hydroxy-2-methylhept-4-yn-3-one
CID 23271397
6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one
CID 161333237
(3R)-4-methyl-1-trimethylsilylpent-1-yn-3-ol;4-methyl-1-trimethylsilylpent-1-yn-3-one
CID 159188451
6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one
CID 158229007
2-chloro-4-methyl-3-oxopentanoic acid
CID 18673001
5-hydroxyhex-3-yn-2-one
CID 160903445
3-chlorobut-1-ynyl formate
CID 173135229
4-chloro-2,5-dimethylhexan-3-one
CID 71435660
1,1-dichloroethane;urea
CID 158856998
(E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one
CID 156888521
methyl 4-hydroxypent-2-ynoate
CID 10396859
4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one
CID 170046394

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylhept-4-yn-3-one?
The IUPAC name of 6-chloro-2-methylhept-4-yn-3-one (CID 10583066) is 6-chloro-2-methylhept-4-yn-3-one.
What is the SMILES notation for 6-chloro-2-methylhept-4-yn-3-one?
The canonical SMILES for 6-chloro-2-methylhept-4-yn-3-one is CC(Cl)C#CC(=O)C(C)C.
What is the InChIKey of 6-chloro-2-methylhept-4-yn-3-one?
The InChIKey is GICFYOTWDBDPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c1-6(2)8(10)5-4-7(3)9/h6-7H,1-3H3.
What are the key properties of 6-chloro-2-methylhept-4-yn-3-one?
6-chloro-2-methylhept-4-yn-3-one has a molecular weight of 158.63 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylhept-4-yn-3-one is sourced from PubChem (CID 10583066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).