7-propan-2-yloxyhept-2-yn-4-one

C10H16O2 — CID 158792664

IUPAC7-propan-2-yloxyhept-2-yn-4-one
SMILESCC#CC(=O)CCCOC(C)C
InChIInChI=1S/C10H16O2/c1-4-6-10(11)7-5-8-12-9(2)3/h9H,5,7-8H2,1-3H3
InChIKeyIFFDDAFJIGVKFO-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds5

About 7-propan-2-yloxyhept-2-yn-4-one

7-propan-2-yloxyhept-2-yn-4-one (PubChem CID 158792664) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 7-propan-2-yloxyhept-2-yn-4-one.

Molecular Properties

Compound Name7-propan-2-yloxyhept-2-yn-4-one
PubChem CID158792664
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name7-propan-2-yloxyhept-2-yn-4-one
SMILESCC#CC(=O)CCCOC(C)C
InChIInChI=1S/C10H16O2/c1-4-6-10(11)7-5-8-12-9(2)3/h9H,5,7-8H2,1-3H3
InChIKeyIFFDDAFJIGVKFO-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
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

ethyl 4-propan-2-yloxybutanoate
CID 59323565
1-isothiocyanato-4-propan-2-yloxybutane
CID 106003844
4-propan-2-yloxybutane-1,1-diol
CID 87074397
1,6-di(propan-2-yloxy)hexane
CID 10899702
(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate
CID 121263395
(2S)-2-chloro-N-(3-propan-2-yloxypropyl)propanamide
CID 92660589
4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one
CID 162021624
N-(2-methoxyethyl)-N-methyl-4-propan-2-yloxybutanamide
CID 167520317
N-[4-(methylamino)butyl]-4-propan-2-yloxybutanamide
CID 162749933
1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane
CID 157339053
propyl 5-propan-2-yloxypentanoate
CID 161272990
N'-hydroxy-4-propan-2-yloxybutanimidamide
CID 24692714

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yloxyhept-2-yn-4-one?
The IUPAC name of 7-propan-2-yloxyhept-2-yn-4-one (CID 158792664) is 7-propan-2-yloxyhept-2-yn-4-one.
What is the SMILES notation for 7-propan-2-yloxyhept-2-yn-4-one?
The canonical SMILES for 7-propan-2-yloxyhept-2-yn-4-one is CC#CC(=O)CCCOC(C)C.
What is the InChIKey of 7-propan-2-yloxyhept-2-yn-4-one?
The InChIKey is IFFDDAFJIGVKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-6-10(11)7-5-8-12-9(2)3/h9H,5,7-8H2,1-3H3.
What are the key properties of 7-propan-2-yloxyhept-2-yn-4-one?
7-propan-2-yloxyhept-2-yn-4-one has a molecular weight of 168.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yloxyhept-2-yn-4-one is sourced from PubChem (CID 158792664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).