(5,5-dimethyl-1,3-dioxohexan-2-yl) formate

C9H14O4 — CID 57155660

IUPAC(5,5-dimethyl-1,3-dioxohexan-2-yl) formate
SMILESCC(C)(C)CC(=O)C(C=O)OC=O
InChIInChI=1S/C9H14O4/c1-9(2,3)4-7(12)8(5-10)13-6-11/h5-6,8H,4H2,1-3H3
InChIKeyDYSREWCLINMGKZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.73
Rot. Bonds5

About (5,5-dimethyl-1,3-dioxohexan-2-yl) formate

(5,5-dimethyl-1,3-dioxohexan-2-yl) formate (PubChem CID 57155660) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (5,5-dimethyl-1,3-dioxohexan-2-yl) formate.

Molecular Properties

Compound Name(5,5-dimethyl-1,3-dioxohexan-2-yl) formate
PubChem CID57155660
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(5,5-dimethyl-1,3-dioxohexan-2-yl) formate
SMILESCC(C)(C)CC(=O)C(C=O)OC=O
InChIInChI=1S/C9H14O4/c1-9(2,3)4-7(12)8(5-10)13-6-11/h5-6,8H,4H2,1-3H3
InChIKeyDYSREWCLINMGKZ-UHFFFAOYSA-N
XLogP0.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5,5-dimethyl-1,3-dioxohexan-2-yl) formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-formyloxy-4,4-dimethylpentanoic acid
CID 167420755
2,2,6,6-tetramethylheptan-4-yl formate
CID 174760926
2,2,7-trimethyl-5-prop-2-enoxyoct-7-en-4-one
CID 59143620
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
(2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid
CID 15564984
2-methoxy-2,5,5-trimethylhexan-3-one
CID 159398814
CID 174276018
CID 174276018
4-ethyl-2,2-dimethylhexane;peroxyformic acid
CID 175131115
2,2-dimethoxy-5,5-dimethyl-3-oxohexanal
CID 88526122
3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid
CID 158829746
2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]octan-4-one
CID 59143597

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-1,3-dioxohexan-2-yl) formate?
The IUPAC name of (5,5-dimethyl-1,3-dioxohexan-2-yl) formate (CID 57155660) is (5,5-dimethyl-1,3-dioxohexan-2-yl) formate.
What is the SMILES notation for (5,5-dimethyl-1,3-dioxohexan-2-yl) formate?
The canonical SMILES for (5,5-dimethyl-1,3-dioxohexan-2-yl) formate is CC(C)(C)CC(=O)C(C=O)OC=O.
What is the InChIKey of (5,5-dimethyl-1,3-dioxohexan-2-yl) formate?
The InChIKey is DYSREWCLINMGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2,3)4-7(12)8(5-10)13-6-11/h5-6,8H,4H2,1-3H3.
What are the key properties of (5,5-dimethyl-1,3-dioxohexan-2-yl) formate?
(5,5-dimethyl-1,3-dioxohexan-2-yl) formate has a molecular weight of 186.21 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-1,3-dioxohexan-2-yl) formate is sourced from PubChem (CID 57155660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).