(1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

C14H22O2 — CID 118186693

IUPAC(1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCCCCO[C@@H]1CCC2=CC(=O)CC[C@]21C
InChIInChI=1S/C14H22O2/c1-3-4-9-16-13-6-5-11-10-12(15)7-8-14(11,13)2/h10,13H,3-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyITAOBDLSYSZKHM-ZIAGYGMSSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds4

About (1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

(1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 118186693) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID118186693
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCCCCO[C@@H]1CCC2=CC(=O)CC[C@]21C
InChIInChI=1S/C14H22O2/c1-3-4-9-16-13-6-5-11-10-12(15)7-8-14(11,13)2/h10,13H,3-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyITAOBDLSYSZKHM-ZIAGYGMSSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 118186693) is (1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is CCCCO[C@@H]1CCC2=CC(=O)CC[C@]21C.
What is the InChIKey of (1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is ITAOBDLSYSZKHM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-9-16-13-6-5-11-10-12(15)7-8-14(11,13)2/h10,13H,3-9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 222.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 118186693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).