propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate

C18H28O7 — CID 20736148

IUPACpropan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate
SMILESCCC(C)(C(=O)OC(C)C)C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC
InChIInChI=1S/C18H28O7/c1-8-18(6,16(22)24-10(2)3)12-11(13(19)25-14(12)20)9-17(4,5)15(21)23-7/h10-12H,8-9H2,1-7H3
InChIKeyGCCQJAVUIMBOTN-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.26
Rot. Bonds7

About propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate

propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate (PubChem CID 20736148) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate
PubChem CID20736148
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Namepropan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate
SMILESCCC(C)(C(=O)OC(C)C)C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC
InChIInChI=1S/C18H28O7/c1-8-18(6,16(22)24-10(2)3)12-11(13(19)25-14(12)20)9-17(4,5)15(21)23-7/h10-12H,8-9H2,1-7H3
InChIKeyGCCQJAVUIMBOTN-UHFFFAOYSA-N
XLogP2.26
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate with MolForge

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Related Compounds

(4,4-Diethyl-5-oxooxolan-2-yl)methyl octanoate
CID 76326637
Dimethyl 1-(3-ethoxy-3-oxopropyl)-9-oxo-1,2-cyclononanedicarboxylate
CID 289546
3-[3-(3-Methylbutyl)-2-oxo-3-3,4,5-trihydrofuryl]propanoic acid
CID 5181496
cis-1-O-ethyl 2-O-methyl (1R,2R)-1-butylcyclopropane-1,2-dicarboxylate
CID 10966254
2,4,5,7-Tetrakis-(methoxycarbonyl)-2,4,5,7-tetramethyloctane
CID 13582292
1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate
CID 25172326
trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate
CID 135016968
ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate
CID 135079459
5-{1-[(3-Methyl-pentyl)oxy]propyl}tetrahydro-[3,3'-bifuran]-2,2'(3h,3'h)-dione
CID 154926309
Hexamethyl hexane-1,2,3,4,5,6-hexacarboxylate
CID 316015
Dimethyl 1-(3-ethoxy-3-oxopropyl)-10-oxo-1,2-cyclodecanedicarboxylate
CID 334325
3-Furanacetic acid, 5-decyltetrahydro-alpha-methyl-2-oxo-
CID 587547

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate?
The IUPAC name of propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate (CID 20736148) is propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate?
The canonical SMILES for propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate is CCC(C)(C(=O)OC(C)C)C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC.
What is the InChIKey of propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate?
The InChIKey is GCCQJAVUIMBOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7/c1-8-18(6,16(22)24-10(2)3)12-11(13(19)25-14(12)20)9-17(4,5)15(21)23-7/h10-12H,8-9H2,1-7H3.
What are the key properties of propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate?
propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate has a molecular weight of 356.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate is sourced from PubChem (CID 20736148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).