5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]

C26H32 — CID 145370760

IUPAC5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]
SMILESC=C/C(=C\C(C#CC)=C/C)c1ccc2c(c1)C(C)(C)C1(CCCCC1)C2
InChIInChI=1S/C26H32/c1-6-12-20(7-2)17-21(8-3)22-13-14-23-19-26(15-10-9-11-16-26)25(4,5)24(23)18-22/h7-8,13-14,17-18H,3,9-11,15-16,19H2,1-2,4-5H3/b20-7-,21-17+
InChIKeyCLZGZTMAFPEARA-XJHGOXEASA-N
MW344.54 g/mol
LogP7.01
Rot. Bonds3

About 5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]

5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane] (PubChem CID 145370760) has the molecular formula C26H32 and a molecular weight of 344.54 g/mol. Its IUPAC name is 5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane].

Molecular Properties

Compound Name5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]
PubChem CID145370760
Molecular FormulaC26H32
Molecular Weight344.54 g/mol
Exact Mass344.25
IUPAC Name5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]
SMILESC=C/C(=C\C(C#CC)=C/C)c1ccc2c(c1)C(C)(C)C1(CCCCC1)C2
InChIInChI=1S/C26H32/c1-6-12-20(7-2)17-21(8-3)22-13-14-23-19-26(15-10-9-11-16-26)25(4,5)24(23)18-22/h7-8,13-14,17-18H,3,9-11,15-16,19H2,1-2,4-5H3/b20-7-,21-17+
InChIKeyCLZGZTMAFPEARA-XJHGOXEASA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]?
The IUPAC name of 5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane] (CID 145370760) is 5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane].
What is the SMILES notation for 5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]?
The canonical SMILES for 5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane] is C=C/C(=C\C(C#CC)=C/C)c1ccc2c(c1)C(C)(C)C1(CCCCC1)C2.
What is the InChIKey of 5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]?
The InChIKey is CLZGZTMAFPEARA-XJHGOXEASA-N. The full InChI is InChI=1S/C26H32/c1-6-12-20(7-2)17-21(8-3)22-13-14-23-19-26(15-10-9-11-16-26)25(4,5)24(23)18-22/h7-8,13-14,17-18H,3,9-11,15-16,19H2,1-2,4-5H3/b20-7-,21-17+.
What are the key properties of 5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]?
5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane] has a molecular weight of 344.54 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5E)-5-ethylideneocta-1,3-dien-6-yn-3-yl]-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane] is sourced from PubChem (CID 145370760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).