methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione

C22H44O7 — CID 157413366

IUPACmethane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione
SMILESC.C.C.C.C.C.CC1C(=O)OC(=O)C1CC1(CC2(C)CCOC2=O)CCC(=O)O1
InChIInChI=1S/C16H20O7.6CH4/c1-9-10(13(19)22-12(9)18)7-16(4-3-11(17)23-16)8-15(2)5-6-21-14(15)20;;;;;;/h9-10H,3-8H2,1-2H3;6*1H4
InChIKeyBONZKMTXZNTCTL-UHFFFAOYSA-N
MW420.59 g/mol
LogP4.95
Rot. Bonds4

About methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione

methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione (PubChem CID 157413366) has the molecular formula C22H44O7 and a molecular weight of 420.59 g/mol. Its IUPAC name is methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione.

Molecular Properties

Compound Namemethane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione
PubChem CID157413366
Molecular FormulaC22H44O7
Molecular Weight420.59 g/mol
Exact Mass420.31
IUPAC Namemethane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione
SMILESC.C.C.C.C.C.CC1C(=O)OC(=O)C1CC1(CC2(C)CCOC2=O)CCC(=O)O1
InChIInChI=1S/C16H20O7.6CH4/c1-9-10(13(19)22-12(9)18)7-16(4-3-11(17)23-16)8-15(2)5-6-21-14(15)20;;;;;;/h9-10H,3-8H2,1-2H3;6*1H4
InChIKeyBONZKMTXZNTCTL-UHFFFAOYSA-N
XLogP4.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.95
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'}

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Related Compounds

3,4-dimethyloxolane-2,5-dione;3-ethyl-3-methyloxolane-2,5-dione
CID 158754537
3-(aminomethyl)-3-methyloxolan-2-one
CID 90431319
(3R)-3-methyl-3-[10-[(3R)-3-methyl-2-oxooxolan-3-yl]decyl]oxolan-2-one
CID 129405766
3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione
CID 145217294
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one
CID 158117388
methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate
CID 157448569
5,5-bis(sulfanylmethyl)oxolan-2-one
CID 139621524
3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione
CID 59704222
5-(cyclobutylmethyl)-5-methyloxolan-2-one
CID 103439680
5-iodo-5-methyloxolan-2-one
CID 129281770
methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
CID 86198190

Frequently Asked Questions

What is the IUPAC name of methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione?
The IUPAC name of methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione (CID 157413366) is methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione.
What is the SMILES notation for methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione?
The canonical SMILES for methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione is C.C.C.C.C.C.CC1C(=O)OC(=O)C1CC1(CC2(C)CCOC2=O)CCC(=O)O1.
What is the InChIKey of methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione?
The InChIKey is BONZKMTXZNTCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7.6CH4/c1-9-10(13(19)22-12(9)18)7-16(4-3-11(17)23-16)8-15(2)5-6-21-14(15)20;;;;;;/h9-10H,3-8H2,1-2H3;6*1H4.
What are the key properties of methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione?
methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione has a molecular weight of 420.59 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione is sourced from PubChem (CID 157413366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).