(3S)-1,1-diethoxy-3-methylpentan-2-one

C10H20O3 — CID 11615309

IUPAC(3S)-1,1-diethoxy-3-methylpentan-2-one
SMILESCCOC(OCC)C(=O)[C@@H](C)CC
InChIInChI=1S/C10H20O3/c1-5-8(4)9(11)10(12-6-2)13-7-3/h8,10H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyJJBYCYRLQMWRBQ-QMMMGPOBSA-N
MW188.27 g/mol
LogP2.00
Rot. Bonds7

About (3S)-1,1-diethoxy-3-methylpentan-2-one

(3S)-1,1-diethoxy-3-methylpentan-2-one (PubChem CID 11615309) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (3S)-1,1-diethoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name(3S)-1,1-diethoxy-3-methylpentan-2-one
PubChem CID11615309
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(3S)-1,1-diethoxy-3-methylpentan-2-one
SMILESCCOC(OCC)C(=O)[C@@H](C)CC
InChIInChI=1S/C10H20O3/c1-5-8(4)9(11)10(12-6-2)13-7-3/h8,10H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyJJBYCYRLQMWRBQ-QMMMGPOBSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S)-1,1-diethoxy-3-methylpentan-2-one?
The IUPAC name of (3S)-1,1-diethoxy-3-methylpentan-2-one (CID 11615309) is (3S)-1,1-diethoxy-3-methylpentan-2-one.
What is the SMILES notation for (3S)-1,1-diethoxy-3-methylpentan-2-one?
The canonical SMILES for (3S)-1,1-diethoxy-3-methylpentan-2-one is CCOC(OCC)C(=O)[C@@H](C)CC.
What is the InChIKey of (3S)-1,1-diethoxy-3-methylpentan-2-one?
The InChIKey is JJBYCYRLQMWRBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20O3/c1-5-8(4)9(11)10(12-6-2)13-7-3/h8,10H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of (3S)-1,1-diethoxy-3-methylpentan-2-one?
(3S)-1,1-diethoxy-3-methylpentan-2-one has a molecular weight of 188.27 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-diethoxy-3-methylpentan-2-one is sourced from PubChem (CID 11615309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).