1,1-diethoxyhexane-2,3-dione

C10H18O4 — CID 139993973

IUPAC1,1-diethoxyhexane-2,3-dione
SMILESCCCC(=O)C(=O)C(OCC)OCC
InChIInChI=1S/C10H18O4/c1-4-7-8(11)9(12)10(13-5-2)14-6-3/h10H,4-7H2,1-3H3
InChIKeyGOXCTVAGUMHPGN-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.32
Rot. Bonds8

About 1,1-diethoxyhexane-2,3-dione

1,1-diethoxyhexane-2,3-dione (PubChem CID 139993973) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1,1-diethoxyhexane-2,3-dione.

Molecular Properties

Compound Name1,1-diethoxyhexane-2,3-dione
PubChem CID139993973
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1,1-diethoxyhexane-2,3-dione
SMILESCCCC(=O)C(=O)C(OCC)OCC
InChIInChI=1S/C10H18O4/c1-4-7-8(11)9(12)10(13-5-2)14-6-3/h10H,4-7H2,1-3H3
InChIKeyGOXCTVAGUMHPGN-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-Dimethoxyhexan-2-one
CID 242022
1,1-Diethoxyhexan-2-one
CID 14002870
(2S)-2-(1-ethoxyethoxy)heptan-3-one
CID 14241773
4,6,6-Triethoxyhexan-2-one
CID 13445927
1,1,6,6-Tetramethoxy-2-hexanone
CID 15895012
Oxopropanediol dicaproate
CID 129727820
1,1-Diethoxy-6,6,6-trifluorohexan-2-one
CID 115515971
3-Heptanone, 1,1-diethoxy-
CID 551471
2-(1-Ethoxyethoxy)heptan-3-one
CID 14241772
1,1-Dipropoxypentan-2-one
CID 20313557
1,1-Diethoxy-4,4-dimethoxypentan-3-one
CID 22180792
1,1-Diethoxypentan-2-one
CID 22627933

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyhexane-2,3-dione?
The IUPAC name of 1,1-diethoxyhexane-2,3-dione (CID 139993973) is 1,1-diethoxyhexane-2,3-dione.
What is the SMILES notation for 1,1-diethoxyhexane-2,3-dione?
The canonical SMILES for 1,1-diethoxyhexane-2,3-dione is CCCC(=O)C(=O)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxyhexane-2,3-dione?
The InChIKey is GOXCTVAGUMHPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-7-8(11)9(12)10(13-5-2)14-6-3/h10H,4-7H2,1-3H3.
What are the key properties of 1,1-diethoxyhexane-2,3-dione?
1,1-diethoxyhexane-2,3-dione has a molecular weight of 202.25 g/mol, XLogP of 1.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyhexane-2,3-dione is sourced from PubChem (CID 139993973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).