4-(4-pent-3-ynoxyphenyl)butan-2-one

C15H18O2 — CID 104743737

IUPAC4-(4-pent-3-ynoxyphenyl)butan-2-one
SMILESCC#CCCOc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C15H18O2/c1-3-4-5-12-17-15-10-8-14(9-11-15)7-6-13(2)16/h8-11H,5-7,12H2,1-2H3
InChIKeyHDTMGIFSYSZXJW-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.00
Rot. Bonds6

About 4-(4-pent-3-ynoxyphenyl)butan-2-one

4-(4-pent-3-ynoxyphenyl)butan-2-one (PubChem CID 104743737) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-(4-pent-3-ynoxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-(4-pent-3-ynoxyphenyl)butan-2-one
PubChem CID104743737
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name4-(4-pent-3-ynoxyphenyl)butan-2-one
SMILESCC#CCCOc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C15H18O2/c1-3-4-5-12-17-15-10-8-14(9-11-15)7-6-13(2)16/h8-11H,5-7,12H2,1-2H3
InChIKeyHDTMGIFSYSZXJW-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
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

2-(4-pent-3-ynoxyphenyl)acetic acid
CID 104804047
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
1-[4-(3-oxobutyl)phenoxy]pentan-2-one
CID 62042090
6-(4-butylphenoxy)hexan-2-one
CID 115492852
4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one
CID 24899892
N-ethyl-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 24701129

Frequently Asked Questions

What is the IUPAC name of 4-(4-pent-3-ynoxyphenyl)butan-2-one?
The IUPAC name of 4-(4-pent-3-ynoxyphenyl)butan-2-one (CID 104743737) is 4-(4-pent-3-ynoxyphenyl)butan-2-one.
What is the SMILES notation for 4-(4-pent-3-ynoxyphenyl)butan-2-one?
The canonical SMILES for 4-(4-pent-3-ynoxyphenyl)butan-2-one is CC#CCCOc1ccc(CCC(C)=O)cc1.
What is the InChIKey of 4-(4-pent-3-ynoxyphenyl)butan-2-one?
The InChIKey is HDTMGIFSYSZXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-4-5-12-17-15-10-8-14(9-11-15)7-6-13(2)16/h8-11H,5-7,12H2,1-2H3.
What are the key properties of 4-(4-pent-3-ynoxyphenyl)butan-2-one?
4-(4-pent-3-ynoxyphenyl)butan-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pent-3-ynoxyphenyl)butan-2-one is sourced from PubChem (CID 104743737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).