(3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene

C22H16 — CID 162897285

IUPAC(3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene
SMILESCC#CC#CC#C/C=C/[C@H]1CCC=C[C@H]1C#CC#CC#CC
InChIInChI=1S/C22H16/c1-3-5-7-9-10-12-14-18-22-20-16-15-19-21(22)17-13-11-8-6-4-2/h14-15,18-19,21-22H,16,20H2,1-2H3/b18-14+/t21-,22+/m1/s1
InChIKeyARWNPFLQSCRGQR-YKHCBAFFSA-N
MW280.37 g/mol
LogP3.19
Rot. Bonds1

About (3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene

(3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene (PubChem CID 162897285) has the molecular formula C22H16 and a molecular weight of 280.37 g/mol. Its IUPAC name is (3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene.

Molecular Properties

Compound Name(3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene
PubChem CID162897285
Molecular FormulaC22H16
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Name(3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene
SMILESCC#CC#CC#C/C=C/[C@H]1CCC=C[C@H]1C#CC#CC#CC
InChIInChI=1S/C22H16/c1-3-5-7-9-10-12-14-18-22-20-16-15-19-21(22)17-13-11-8-6-4-2/h14-15,18-19,21-22H,16,20H2,1-2H3/b18-14+/t21-,22+/m1/s1
InChIKeyARWNPFLQSCRGQR-YKHCBAFFSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene with MolForge

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Related Compounds

Cyclohexene, 4-ethynyl
CID 524215
4-Isopropylcyclohexene
CID 525578
Tetrahydroxylol
CID 12591555
cis-4,5-Dimethylcyclohexene
CID 13003480
(4R,5R)-4,5-Dimethylcyclohex-1-ene
CID 58737284
3-Methyl-4-(1-methylethenyl) cyclohexene
CID 22481433
[(3E)-4-cyclohexyl-3-buten-1-ynyl]cyclohexane
CID 10965953
4-Tert-butyl-1-hex-1-ynylcyclohexene
CID 11367976
(3R,4R)-3,4-dimethylcyclohexene
CID 12037452
(3R,4S)-3,4-dimethylcyclohexene
CID 12037454
3-Methyl-4-(methylethyl)cyclohexene
CID 12481535
3-Methyl-5-propenylcyclohexene
CID 12571842

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene?
The IUPAC name of (3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene (CID 162897285) is (3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene.
What is the SMILES notation for (3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene?
The canonical SMILES for (3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene is CC#CC#CC#C/C=C/[C@H]1CCC=C[C@H]1C#CC#CC#CC.
What is the InChIKey of (3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene?
The InChIKey is ARWNPFLQSCRGQR-YKHCBAFFSA-N. The full InChI is InChI=1S/C22H16/c1-3-5-7-9-10-12-14-18-22-20-16-15-19-21(22)17-13-11-8-6-4-2/h14-15,18-19,21-22H,16,20H2,1-2H3/b18-14+/t21-,22+/m1/s1.
What are the key properties of (3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene?
(3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene has a molecular weight of 280.37 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-hepta-1,3,5-triynyl-4-[(E)-non-1-en-3,5,7-triynyl]cyclohexene is sourced from PubChem (CID 162897285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).