2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene

C21H24 — CID 153369354

IUPAC2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene
SMILESC=C/C=C\C1=C(C)c2cccc(C)c2C1(C)C(=C)/C=C\C
InChIInChI=1S/C21H24/c1-7-9-14-19-17(5)18-13-10-12-15(3)20(18)21(19,6)16(4)11-8-2/h7-14H,1,4H2,2-3,5-6H3/b11-8-,14-9-
InChIKeyDGJLPYGSGWTFAJ-QUDGVSLASA-N
MW276.42 g/mol
LogP5.91
Rot. Bonds4

About 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene

2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene (PubChem CID 153369354) has the molecular formula C21H24 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene
PubChem CID153369354
Molecular FormulaC21H24
Molecular Weight276.42 g/mol
Exact Mass276.19
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene
SMILESC=C/C=C\C1=C(C)c2cccc(C)c2C1(C)C(=C)/C=C\C
InChIInChI=1S/C21H24/c1-7-9-14-19-17(5)18-13-10-12-15(3)20(18)21(19,6)16(4)11-8-2/h7-14H,1,4H2,2-3,5-6H3/b11-8-,14-9-
InChIKeyDGJLPYGSGWTFAJ-QUDGVSLASA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.91
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-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene (CID 153369354) is 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene is C=C/C=C\C1=C(C)c2cccc(C)c2C1(C)C(=C)/C=C\C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene?
The InChIKey is DGJLPYGSGWTFAJ-QUDGVSLASA-N. The full InChI is InChI=1S/C21H24/c1-7-9-14-19-17(5)18-13-10-12-15(3)20(18)21(19,6)16(4)11-8-2/h7-14H,1,4H2,2-3,5-6H3/b11-8-,14-9-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene?
2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene has a molecular weight of 276.42 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene is sourced from PubChem (CID 153369354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).