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

C13H18O2 — CID 135037598

IUPAC(7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC=CCOC[C@@]12CCCC1=CC(=O)CC2
InChIInChI=1S/C13H18O2/c1-2-8-15-10-13-6-3-4-11(13)9-12(14)5-7-13/h2,9H,1,3-8,10H2/t13-/m0/s1
InChIKeyPAGCQXUNFADITQ-ZDUSSCGKSA-N
MW206.28 g/mol
LogP2.65
Rot. Bonds4

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

(7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 135037598) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID135037598
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC=CCOC[C@@]12CCCC1=CC(=O)CC2
InChIInChI=1S/C13H18O2/c1-2-8-15-10-13-6-3-4-11(13)9-12(14)5-7-13/h2,9H,1,3-8,10H2/t13-/m0/s1
InChIKeyPAGCQXUNFADITQ-ZDUSSCGKSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
(4S)-3-methyl-4-(prop-2-enoxymethyl)cyclohex-2-en-1-one
CID 155930838
7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11651373
(2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22799334
1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 70568323
1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 91571723
(1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 118186693
prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate
CID 10353996
7a-(prop-2-ynoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11513968
4,7a-Dimethyl-3-(2-methylbuta-1,3-dienyl)-1,3,6,7-tetrahydro-2-benzofuran-5-one
CID 71435602
ethyl (3aS)-6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 92163820
ethyl (3aR)-6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 92163821

Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one (CID 135037598) is (7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one is C=CCOC[C@@]12CCCC1=CC(=O)CC2.
What is the InChIKey of (7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is PAGCQXUNFADITQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-8-15-10-13-6-3-4-11(13)9-12(14)5-7-13/h2,9H,1,3-8,10H2/t13-/m0/s1.
What are the key properties of (7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
(7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 206.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 135037598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).