(3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one

C15H30O5 — CID 134858654

IUPAC(3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one
SMILESCOC(C[C@H](C)CC(=O)C[C@H](C)CC(OC)OC)OC
InChIInChI=1S/C15H30O5/c1-11(9-14(17-3)18-4)7-13(16)8-12(2)10-15(19-5)20-6/h11-12,14-15H,7-10H2,1-6H3/t11-,12+
InChIKeyHCCIKONHHIJNGS-TXEJJXNPSA-N
MW290.40 g/mol
LogP2.63
Rot. Bonds12

About (3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one

(3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one (PubChem CID 134858654) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one.

Molecular Properties

Compound Name(3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one
PubChem CID134858654
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name(3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one
SMILESCOC(C[C@H](C)CC(=O)C[C@H](C)CC(OC)OC)OC
InChIInChI=1S/C15H30O5/c1-11(9-14(17-3)18-4)7-13(16)8-12(2)10-15(19-5)20-6/h11-12,14-15H,7-10H2,1-6H3/t11-,12+
InChIKeyHCCIKONHHIJNGS-TXEJJXNPSA-N
XLogP2.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one?
The IUPAC name of (3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one (CID 134858654) is (3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one.
What is the SMILES notation for (3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one?
The canonical SMILES for (3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one is COC(C[C@H](C)CC(=O)C[C@H](C)CC(OC)OC)OC.
What is the InChIKey of (3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one?
The InChIKey is HCCIKONHHIJNGS-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H30O5/c1-11(9-14(17-3)18-4)7-13(16)8-12(2)10-15(19-5)20-6/h11-12,14-15H,7-10H2,1-6H3/t11-,12+.
What are the key properties of (3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one?
(3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one has a molecular weight of 290.40 g/mol, XLogP of 2.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one is sourced from PubChem (CID 134858654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).