(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate

C18H24O10 — CID 177245277

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
SMILESCCCC(CC)C(=O)OCc1oc(=O)oc1C.Cc1oc(=O)oc1COC=O
InChIInChI=1S/C12H18O5.C6H6O5/c1-4-6-9(5-2)11(13)15-7-10-8(3)16-12(14)17-10;1-4-5(2-9-3-7)11-6(8)10-4/h9H,4-7H2,1-3H3;3H,2H2,1H3
InChIKeyDHIGXEIFFVIJPD-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.62
Rot. Bonds9

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate (PubChem CID 177245277) has the molecular formula C18H24O10 and a molecular weight of 400.38 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
PubChem CID177245277
Molecular FormulaC18H24O10
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
SMILESCCCC(CC)C(=O)OCc1oc(=O)oc1C.Cc1oc(=O)oc1COC=O
InChIInChI=1S/C12H18O5.C6H6O5/c1-4-6-9(5-2)11(13)15-7-10-8(3)16-12(14)17-10;1-4-5(2-9-3-7)11-6(8)10-4/h9H,4-7H2,1-3H3;3H,2H2,1H3
InChIKeyDHIGXEIFFVIJPD-UHFFFAOYSA-N
XLogP2.62
TPSA139.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate
CID 166842545
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate
CID 174159130
[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
CID 118895926
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
CID 170649836
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291
5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
CID 118896154
4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one
CID 58840443
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-aminocyclobutane-1-carboxylate
CID 156835465
2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphanyl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
CID 142456501
ethyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 159299839

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate (CID 177245277) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate is CCCC(CC)C(=O)OCc1oc(=O)oc1C.Cc1oc(=O)oc1COC=O.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate?
The InChIKey is DHIGXEIFFVIJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5.C6H6O5/c1-4-6-9(5-2)11(13)15-7-10-8(3)16-12(14)17-10;1-4-5(2-9-3-7)11-6(8)10-4/h9H,4-7H2,1-3H3;3H,2H2,1H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate has a molecular weight of 400.38 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate is sourced from PubChem (CID 177245277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).