1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene

C14H16Cl2 — CID 83924957

IUPAC1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H16Cl2/c1-4-5-7-10(2)11(3)14-12(15)8-6-9-13(14)16/h6,8-11H,4H2,1-3H3
InChIKeyMPQWYJIVXDJSFM-UHFFFAOYSA-N
MW255.19 g/mol
LogP5.15
Rot. Bonds2

About 1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene

1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene (PubChem CID 83924957) has the molecular formula C14H16Cl2 and a molecular weight of 255.19 g/mol. Its IUPAC name is 1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene
PubChem CID83924957
Molecular FormulaC14H16Cl2
Molecular Weight255.19 g/mol
Exact Mass254.06
IUPAC Name1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H16Cl2/c1-4-5-7-10(2)11(3)14-12(15)8-6-9-13(14)16/h6,8-11H,4H2,1-3H3
InChIKeyMPQWYJIVXDJSFM-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.19
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene
CID 83924958
1-chloro-2-(2-methylhex-3-ynyl)benzene
CID 83924237
1,3-dichloro-2-propan-2-ylbenzene
CID 14028117
1-(3-methylhept-4-yn-2-yl)-4-propylbenzene
CID 83921562
1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene
CID 83925169
(1S)-1-(2,6-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171217454
1,3-dichloro-2-hex-5-yn-3-ylbenzene
CID 83924954
3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 114275307
1-(2,6-dichlorophenyl)-2-methyl-N-propylpropan-1-amine
CID 114978392
1-(2,6-dichlorophenyl)butan-1-amine
CID 112693515
(1S)-1-(2,6-dichlorophenyl)butan-1-amine
CID 130714755
1-chloro-3-methyl-2-propan-2-ylbenzene
CID 20768951

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene?
The IUPAC name of 1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene (CID 83924957) is 1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene.
What is the SMILES notation for 1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene?
The canonical SMILES for 1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene is CCC#CC(C)C(C)c1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene?
The InChIKey is MPQWYJIVXDJSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2/c1-4-5-7-10(2)11(3)14-12(15)8-6-9-13(14)16/h6,8-11H,4H2,1-3H3.
What are the key properties of 1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene?
1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene has a molecular weight of 255.19 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene is sourced from PubChem (CID 83924957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).