(2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene]

C22H24 — CID 143027775

IUPAC(2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene]
SMILESC=C/C=C\C1=C(C)CCC12C(=C/C)/C(=C\C)c1ccccc12
InChIInChI=1S/C22H24/c1-5-8-12-20-16(4)14-15-22(20)19(7-3)17(6-2)18-11-9-10-13-21(18)22/h5-13H,1,14-15H2,2-4H3/b12-8-,17-6-,19-7+
InChIKeyCNZKLFNBIVTMRD-DCKUZDQFSA-N
MW288.43 g/mol
LogP6.14
Rot. Bonds2

About (2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene]

(2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene] (PubChem CID 143027775) has the molecular formula C22H24 and a molecular weight of 288.43 g/mol. Its IUPAC name is (2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene].

Molecular Properties

Compound Name(2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene]
PubChem CID143027775
Molecular FormulaC22H24
Molecular Weight288.43 g/mol
Exact Mass288.19
IUPAC Name(2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene]
SMILESC=C/C=C\C1=C(C)CCC12C(=C/C)/C(=C\C)c1ccccc12
InChIInChI=1S/C22H24/c1-5-8-12-20-16(4)14-15-22(20)19(7-3)17(6-2)18-11-9-10-13-21(18)22/h5-13H,1,14-15H2,2-4H3/b12-8-,17-6-,19-7+
InChIKeyCNZKLFNBIVTMRD-DCKUZDQFSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 56.14
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'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene]?
The IUPAC name of (2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene] (CID 143027775) is (2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene].
What is the SMILES notation for (2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene]?
The canonical SMILES for (2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene] is C=C/C=C\C1=C(C)CCC12C(=C/C)/C(=C\C)c1ccccc12.
What is the InChIKey of (2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene]?
The InChIKey is CNZKLFNBIVTMRD-DCKUZDQFSA-N. The full InChI is InChI=1S/C22H24/c1-5-8-12-20-16(4)14-15-22(20)19(7-3)17(6-2)18-11-9-10-13-21(18)22/h5-13H,1,14-15H2,2-4H3/b12-8-,17-6-,19-7+.
What are the key properties of (2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene]?
(2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene] has a molecular weight of 288.43 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2'E,3'Z)-2-[(1Z)-buta-1,3-dienyl]-2',3'-di(ethylidene)-1-methylspiro[cyclopentene-3,1'-indene] is sourced from PubChem (CID 143027775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).