1-(4-pentoxyphenyl)prop-2-yn-1-one

C14H16O2 — CID 58581276

IUPAC1-(4-pentoxyphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc(OCCCCC)cc1
InChIInChI=1S/C14H16O2/c1-3-5-6-11-16-13-9-7-12(8-10-13)14(15)4-2/h2,7-10H,3,5-6,11H2,1H3
InChIKeyHAIHLSQVMMJPGF-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.07
Rot. Bonds6

About 1-(4-pentoxyphenyl)prop-2-yn-1-one

1-(4-pentoxyphenyl)prop-2-yn-1-one (PubChem CID 58581276) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(4-pentoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-pentoxyphenyl)prop-2-yn-1-one
PubChem CID58581276
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-(4-pentoxyphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc(OCCCCC)cc1
InChIInChI=1S/C14H16O2/c1-3-5-6-11-16-13-9-7-12(8-10-13)14(15)4-2/h2,7-10H,3,5-6,11H2,1H3
InChIKeyHAIHLSQVMMJPGF-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 59409741
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4-hexoxybenzenecarbothioic S-acid
CID 54321336
ethane;4-octoxybenzoic acid
CID 144740890
4-octoxybenzenecarbothioic S-acid
CID 54199647
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054
1,4-dipentoxybenzene
CID 18314717
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(4-pentoxyphenyl)prop-2-yn-1-one (CID 58581276) is 1-(4-pentoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-pentoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-pentoxyphenyl)prop-2-yn-1-one is C#CC(=O)c1ccc(OCCCCC)cc1.
What is the InChIKey of 1-(4-pentoxyphenyl)prop-2-yn-1-one?
The InChIKey is HAIHLSQVMMJPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-5-6-11-16-13-9-7-12(8-10-13)14(15)4-2/h2,7-10H,3,5-6,11H2,1H3.
What are the key properties of 1-(4-pentoxyphenyl)prop-2-yn-1-one?
1-(4-pentoxyphenyl)prop-2-yn-1-one has a molecular weight of 216.28 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 58581276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).