2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene

C20H20 — CID 123364554

IUPAC2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene
SMILESC=CC(=CC1=Cc2ccccc2C1)CC1=CCCC=C1
InChIInChI=1S/C20H20/c1-2-16(12-17-8-4-3-5-9-17)13-18-14-19-10-6-7-11-20(19)15-18/h2,4,6-11,13-14H,1,3,5,12,15H2
InChIKeyVWVDBHPRGLICOT-UHFFFAOYSA-N
MW260.38 g/mol
LogP5.41
Rot. Bonds4

About 2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene

2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene (PubChem CID 123364554) has the molecular formula C20H20 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene.

Molecular Properties

Compound Name2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene
PubChem CID123364554
Molecular FormulaC20H20
Molecular Weight260.38 g/mol
Exact Mass260.16
IUPAC Name2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene
SMILESC=CC(=CC1=Cc2ccccc2C1)CC1=CCCC=C1
InChIInChI=1S/C20H20/c1-2-16(12-17-8-4-3-5-9-17)13-18-14-19-10-6-7-11-20(19)15-18/h2,4,6-11,13-14H,1,3,5,12,15H2
InChIKeyVWVDBHPRGLICOT-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.38
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene?
The IUPAC name of 2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene (CID 123364554) is 2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene.
What is the SMILES notation for 2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene?
The canonical SMILES for 2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene is C=CC(=CC1=Cc2ccccc2C1)CC1=CCCC=C1.
What is the InChIKey of 2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene?
The InChIKey is VWVDBHPRGLICOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20/c1-2-16(12-17-8-4-3-5-9-17)13-18-14-19-10-6-7-11-20(19)15-18/h2,4,6-11,13-14H,1,3,5,12,15H2.
What are the key properties of 2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene?
2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene has a molecular weight of 260.38 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexa-1,5-dien-1-ylmethyl)buta-1,3-dienyl]-1H-indene is sourced from PubChem (CID 123364554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).