6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene

C17H21Cl — CID 83931906

IUPAC6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene
SMILESC#CCC(CCC)c1cc2c(cc1Cl)CCCC2
InChIInChI=1S/C17H21Cl/c1-3-7-13(8-4-2)16-11-14-9-5-6-10-15(14)12-17(16)18/h1,11-13H,4-10H2,2H3
InChIKeyPPAPRBGJTSNMAJ-UHFFFAOYSA-N
MW260.81 g/mol
LogP5.13
Rot. Bonds4

About 6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene

6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene (PubChem CID 83931906) has the molecular formula C17H21Cl and a molecular weight of 260.81 g/mol. Its IUPAC name is 6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene
PubChem CID83931906
Molecular FormulaC17H21Cl
Molecular Weight260.81 g/mol
Exact Mass260.13
IUPAC Name6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene
SMILESC#CCC(CCC)c1cc2c(cc1Cl)CCCC2
InChIInChI=1S/C17H21Cl/c1-3-7-13(8-4-2)16-11-14-9-5-6-10-15(14)12-17(16)18/h1,11-13H,4-10H2,2H3
InChIKeyPPAPRBGJTSNMAJ-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.81
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene (CID 83931906) is 6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene is C#CCC(CCC)c1cc2c(cc1Cl)CCCC2.
What is the InChIKey of 6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is PPAPRBGJTSNMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl/c1-3-7-13(8-4-2)16-11-14-9-5-6-10-15(14)12-17(16)18/h1,11-13H,4-10H2,2H3.
What are the key properties of 6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene?
6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 260.81 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hept-1-yn-4-yl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 83931906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).