7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one

C13H16O2 — CID 11513968

IUPAC7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC#CCOCC12CCCC1=CC(=O)CC2
InChIInChI=1S/C13H16O2/c1-2-8-15-10-13-6-3-4-11(13)9-12(14)5-7-13/h1,9H,3-8,10H2
InChIKeyDPUGFMYEAZWIEK-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.10
Rot. Bonds3

About 7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one

7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 11513968) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID11513968
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC#CCOCC12CCCC1=CC(=O)CC2
InChIInChI=1S/C13H16O2/c1-2-8-15-10-13-6-3-4-11(13)9-12(14)5-7-13/h1,9H,3-8,10H2
InChIKeyDPUGFMYEAZWIEK-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.10
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

ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
rel-(1R,7aR)-1-(1,1-Dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-5H-inden-5-one
CID 11127889
5H-Inden-5-one,1-dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-, trans-
CID 317810
(1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 14945505
(7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 135037598
7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11651373
(1R,7aR)-1-(tert-butoxy)-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-one
CID 12560820
(1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22791076
(2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22799334
(1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 24806185
(1R)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 70139878
1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 70568323

Frequently Asked Questions

What is the IUPAC name of 7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of 7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one (CID 11513968) is 7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for 7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for 7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one is C#CCOCC12CCCC1=CC(=O)CC2.
What is the InChIKey of 7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is DPUGFMYEAZWIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-8-15-10-13-6-3-4-11(13)9-12(14)5-7-13/h1,9H,3-8,10H2.
What are the key properties of 7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 204.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 11513968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).