4-(1-ethoxypentadec-2-ynoxy)butan-1-ol

C21H40O3 — CID 15003163

IUPAC4-(1-ethoxypentadec-2-ynoxy)butan-1-ol
SMILESCCCCCCCCCCCCC#CC(OCC)OCCCCO
InChIInChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21(23-4-2)24-20-17-16-19-22/h21-22H,3-14,16-17,19-20H2,1-2H3
InChIKeyUHHQSPHZABBYIJ-UHFFFAOYSA-N
MW340.55 g/mol
LogP5.45
Rot. Bonds17

About 4-(1-ethoxypentadec-2-ynoxy)butan-1-ol

4-(1-ethoxypentadec-2-ynoxy)butan-1-ol (PubChem CID 15003163) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 4-(1-ethoxypentadec-2-ynoxy)butan-1-ol.

Molecular Properties

Compound Name4-(1-ethoxypentadec-2-ynoxy)butan-1-ol
PubChem CID15003163
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name4-(1-ethoxypentadec-2-ynoxy)butan-1-ol
SMILESCCCCCCCCCCCCC#CC(OCC)OCCCCO
InChIInChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21(23-4-2)24-20-17-16-19-22/h21-22H,3-14,16-17,19-20H2,1-2H3
InChIKeyUHHQSPHZABBYIJ-UHFFFAOYSA-N
XLogP5.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 4-(1-ethoxypentadec-2-ynoxy)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-hydroxyethoxy)pentadec-2-ynoxy]ethanol
CID 15003147
4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid
CID 15003142
ethyl 9,9-dibutoxynon-7-ynoate
CID 138520163
heptadec-8-yn-1-ol
CID 10491053
tetradec-5-yn-1-ol
CID 15730841
11-chloro-1,1-diethoxyundec-2-yne
CID 10707513
undec-5-yn-1-ol
CID 13113234
4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid
CID 88526434
undec-7-yn-1-ol
CID 10909966
hexan-1-ol;2-methylpropane
CID 159802705
5-docosan-5-yloxypentan-1-ol
CID 139884775
hexadeca-9,11-diyn-1-ol
CID 24975633

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxypentadec-2-ynoxy)butan-1-ol?
The IUPAC name of 4-(1-ethoxypentadec-2-ynoxy)butan-1-ol (CID 15003163) is 4-(1-ethoxypentadec-2-ynoxy)butan-1-ol.
What is the SMILES notation for 4-(1-ethoxypentadec-2-ynoxy)butan-1-ol?
The canonical SMILES for 4-(1-ethoxypentadec-2-ynoxy)butan-1-ol is CCCCCCCCCCCCC#CC(OCC)OCCCCO.
What is the InChIKey of 4-(1-ethoxypentadec-2-ynoxy)butan-1-ol?
The InChIKey is UHHQSPHZABBYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21(23-4-2)24-20-17-16-19-22/h21-22H,3-14,16-17,19-20H2,1-2H3.
What are the key properties of 4-(1-ethoxypentadec-2-ynoxy)butan-1-ol?
4-(1-ethoxypentadec-2-ynoxy)butan-1-ol has a molecular weight of 340.55 g/mol, XLogP of 5.45, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxypentadec-2-ynoxy)butan-1-ol is sourced from PubChem (CID 15003163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).