1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene

C21H22 — CID 18927480

IUPAC1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene
SMILESC#CCCCC(C)(C1=CC=CC1)C1C=Cc2ccccc21
InChIInChI=1S/C21H22/c1-3-4-9-16-21(2,18-11-6-7-12-18)20-15-14-17-10-5-8-13-19(17)20/h1,5-8,10-11,13-15,20H,4,9,12,16H2,2H3
InChIKeyLHERODXRGRFNHU-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.49
Rot. Bonds5

About 1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene

1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene (PubChem CID 18927480) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene.

Molecular Properties

Compound Name1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene
PubChem CID18927480
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene
SMILESC#CCCCC(C)(C1=CC=CC1)C1C=Cc2ccccc21
InChIInChI=1S/C21H22/c1-3-4-9-16-21(2,18-11-6-7-12-18)20-15-14-17-10-5-8-13-19(17)20/h1,5-8,10-11,13-15,20H,4,9,12,16H2,2H3
InChIKeyLHERODXRGRFNHU-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene?
The IUPAC name of 1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene (CID 18927480) is 1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene.
What is the SMILES notation for 1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene?
The canonical SMILES for 1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene is C#CCCCC(C)(C1=CC=CC1)C1C=Cc2ccccc21.
What is the InChIKey of 1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene?
The InChIKey is LHERODXRGRFNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-3-4-9-16-21(2,18-11-6-7-12-18)20-15-14-17-10-5-8-13-19(17)20/h1,5-8,10-11,13-15,20H,4,9,12,16H2,2H3.
What are the key properties of 1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene?
1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene has a molecular weight of 274.41 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene is sourced from PubChem (CID 18927480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).