2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol

C22H30O2 — CID 166447843

IUPAC2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol
SMILESCCC#CCOCC#CCC1(O)CCCC=C1C#CCCCCC
InChIInChI=1S/C22H30O2/c1-3-5-7-8-9-15-21-16-10-11-17-22(21,23)18-12-14-20-24-19-13-6-4-2/h16,23H,3-5,7-8,10-11,17-20H2,1-2H3
InChIKeyOKJTUYQXXQABHJ-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.24
Rot. Bonds6

About 2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol

2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol (PubChem CID 166447843) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol
PubChem CID166447843
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol
SMILESCCC#CCOCC#CCC1(O)CCCC=C1C#CCCCCC
InChIInChI=1S/C22H30O2/c1-3-5-7-8-9-15-21-16-10-11-17-22(21,23)18-12-14-20-24-19-13-6-4-2/h16,23H,3-5,7-8,10-11,17-20H2,1-2H3
InChIKeyOKJTUYQXXQABHJ-UHFFFAOYSA-N
XLogP4.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxy-1-(2-hydroxy-2-methylbut-3-yn-4-yl)-5-(r)-isopropenyl-2-methylcyclohex-2-ene
CID 129765017
1-(3-Hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol
CID 14086307
1-[3-(2-Ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol
CID 53972178
1-(5-Hydroxy-3-methylpent-3-en-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol
CID 152375338
(8Z)-9-methyl-6-oxabicyclo[10.3.0]pentadeca-8,12-dien-3,10-diyn-1-ol
CID 14829847
6-Butyl-5-hex-1-ynyl-6-methyl-2,3-dihydropyran
CID 46186076
1-(3-tert-Butoxybut-1-yn-1-yl)-2,6,6-trimethylcyclohex-2-en-1-ol
CID 71401687
1-[(Z)-2-butyloct-1-en-3-ynyl]cyclohexan-1-ol
CID 102281934

Frequently Asked Questions

What is the IUPAC name of 2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol?
The IUPAC name of 2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol (CID 166447843) is 2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol.
What is the SMILES notation for 2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol?
The canonical SMILES for 2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol is CCC#CCOCC#CCC1(O)CCCC=C1C#CCCCCC.
What is the InChIKey of 2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol?
The InChIKey is OKJTUYQXXQABHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-3-5-7-8-9-15-21-16-10-11-17-22(21,23)18-12-14-20-24-19-13-6-4-2/h16,23H,3-5,7-8,10-11,17-20H2,1-2H3.
What are the key properties of 2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol?
2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol has a molecular weight of 326.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-ynyl-1-(4-pent-2-ynoxybut-2-ynyl)cyclohex-2-en-1-ol is sourced from PubChem (CID 166447843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).