carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate

C15H28O6 — CID 175002974

IUPACcarbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate
SMILESCCC(CC)(C(=O)CC(C)C)C(=O)OC(C)C.O=C(O)O
InChIInChI=1S/C14H26O3.CH2O3/c1-7-14(8-2,12(15)9-10(3)4)13(16)17-11(5)6;2-1(3)4/h10-11H,7-9H2,1-6H3;(H2,2,3,4)
InChIKeyYJFSFJUVFSHOHO-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.58
Rot. Bonds7

About carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate

carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate (PubChem CID 175002974) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate.

Molecular Properties

Compound Namecarbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate
PubChem CID175002974
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Namecarbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate
SMILESCCC(CC)(C(=O)CC(C)C)C(=O)OC(C)C.O=C(O)O
InChIInChI=1S/C14H26O3.CH2O3/c1-7-14(8-2,12(15)9-10(3)4)13(16)17-11(5)6;2-1(3)4/h10-11H,7-9H2,1-6H3;(H2,2,3,4)
InChIKeyYJFSFJUVFSHOHO-UHFFFAOYSA-N
XLogP3.58
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid
CID 57151301
propan-2-yl 2-ethyl-2,3-dimethylbutanoate
CID 87568455
5-amino-5-ethyl-2-methylheptan-4-one
CID 116592612
propan-2-yl 2-(difluoromethyl)-2-ethylbutanoate
CID 118087278
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
propan-2-yl 2-methyl-2-propylpentanoate
CID 118411405
propan-2-yl 2,2,2-tribromoacetate
CID 6432844
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
CID 175001165
dipropan-2-yl 2-hydroxy-2-methylbutanedioate
CID 87505612
1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
CID 91693655
propan-2-yl (2R)-2-cyanato-2-methylbutanoate
CID 118967910
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997

Frequently Asked Questions

What is the IUPAC name of carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate?
The IUPAC name of carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate (CID 175002974) is carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate.
What is the SMILES notation for carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate?
The canonical SMILES for carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate is CCC(CC)(C(=O)CC(C)C)C(=O)OC(C)C.O=C(O)O.
What is the InChIKey of carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate?
The InChIKey is YJFSFJUVFSHOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3.CH2O3/c1-7-14(8-2,12(15)9-10(3)4)13(16)17-11(5)6;2-1(3)4/h10-11H,7-9H2,1-6H3;(H2,2,3,4).
What are the key properties of carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate?
carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate has a molecular weight of 304.38 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;propan-2-yl 2,2-diethyl-5-methyl-3-oxohexanoate is sourced from PubChem (CID 175002974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).