[4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol

C21H33NO3 — CID 118189063

IUPAC[4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol
SMILESCCOCCCNC(O)C1=CCC(COC2C#CCCCCC2)C=C1
InChIInChI=1S/C21H33NO3/c1-2-24-16-8-15-22-21(23)19-13-11-18(12-14-19)17-25-20-9-6-4-3-5-7-10-20/h11,13-14,18,20-23H,2-6,8-9,12,15-17H2,1H3
InChIKeyIIYPQAIFIFBFHY-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.18
Rot. Bonds10

About [4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol

[4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol (PubChem CID 118189063) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is [4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol.

Molecular Properties

Compound Name[4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol
PubChem CID118189063
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol
SMILESCCOCCCNC(O)C1=CCC(COC2C#CCCCCC2)C=C1
InChIInChI=1S/C21H33NO3/c1-2-24-16-8-15-22-21(23)19-13-11-18(12-14-19)17-25-20-9-6-4-3-5-7-10-20/h11,13-14,18,20-23H,2-6,8-9,12,15-17H2,1H3
InChIKeyIIYPQAIFIFBFHY-UHFFFAOYSA-N
XLogP3.18
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyethoxy)cyclooctyne
CID 175788192
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 118121596
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 164777208
4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide
CID 175802436
6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one
CID 157370174
N-[2-(3-amino-2-methylpropoxy)ethyl]-2-cyclooct-2-yn-1-yloxyacetamide
CID 174360325
1-(3-cyclopentyloxypropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946277
2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 168986531
3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid
CID 163880006
N-(4-ethoxybutyl)cycloheptanamine
CID 112730026
trans-(1R,2R)-2-(3-ethoxypropylamino)cyclopentan-1-ol
CID 102733020
2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid
CID 175195212

Frequently Asked Questions

What is the IUPAC name of [4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol?
The IUPAC name of [4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol (CID 118189063) is [4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol.
What is the SMILES notation for [4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol?
The canonical SMILES for [4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol is CCOCCCNC(O)C1=CCC(COC2C#CCCCCC2)C=C1.
What is the InChIKey of [4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol?
The InChIKey is IIYPQAIFIFBFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-2-24-16-8-15-22-21(23)19-13-11-18(12-14-19)17-25-20-9-6-4-3-5-7-10-20/h11,13-14,18,20-23H,2-6,8-9,12,15-17H2,1H3.
What are the key properties of [4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol?
[4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol has a molecular weight of 347.50 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclooct-2-yn-1-yloxymethyl)cyclohexa-1,5-dien-1-yl]-(3-ethoxypropylamino)methanol is sourced from PubChem (CID 118189063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).