methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate

C30H54O7 — CID 59791295

IUPACmethyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate
SMILESCCCCC(CC)COC(=O)CC1(C(CC)CCCC)OC(=O)C(C(C(=O)OC)C(CC)CCCC)O1
InChIInChI=1S/C30H54O7/c1-8-14-17-22(11-4)21-35-25(31)20-30(24(13-6)19-16-10-3)36-27(29(33)37-30)26(28(32)34-7)23(12-5)18-15-9-2/h22-24,26-27H,8-21H2,1-7H3
InChIKeyBTUVUQMCHQLZHO-UHFFFAOYSA-N
MW526.76 g/mol
LogP7.00
Rot. Bonds20

About methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate

methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate (PubChem CID 59791295) has the molecular formula C30H54O7 and a molecular weight of 526.76 g/mol. Its IUPAC name is methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate
PubChem CID59791295
Molecular FormulaC30H54O7
Molecular Weight526.76 g/mol
Exact Mass526.39
IUPAC Namemethyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate
SMILESCCCCC(CC)COC(=O)CC1(C(CC)CCCC)OC(=O)C(C(C(=O)OC)C(CC)CCCC)O1
InChIInChI=1S/C30H54O7/c1-8-14-17-22(11-4)21-35-25(31)20-30(24(13-6)19-16-10-3)36-27(29(33)37-30)26(28(32)34-7)23(12-5)18-15-9-2/h22-24,26-27H,8-21H2,1-7H3
InChIKeyBTUVUQMCHQLZHO-UHFFFAOYSA-N
XLogP7.00
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate with MolForge

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Related Compounds

[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 14188593
[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 14188595
methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
CID 44390903
methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
CID 44390946
[(2R,3S,4R)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 21773790
[(2S,3R,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 101421022
1-(16-Ethyloc-tadecanoyl)-2,3-isopropylidene glycerol
CID 129724993
Methyl 3-acetoxy-10,11-(isopropylidenedioxy)-2,10-dimethyl-7-oxotridecanoate
CID 129803701
ditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 134930544
ditert-butyl (2S,3R)-3-[(1R)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 134930813
dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate
CID 135020849
dimethyl (4R,5R)-2,2-dimethyl-4,5-dipropyl-1,3-dioxolane-4,5-dicarboxylate
CID 155932262

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate?
The IUPAC name of methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate (CID 59791295) is methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate.
What is the SMILES notation for methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate?
The canonical SMILES for methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate is CCCCC(CC)COC(=O)CC1(C(CC)CCCC)OC(=O)C(C(C(=O)OC)C(CC)CCCC)O1.
What is the InChIKey of methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate?
The InChIKey is BTUVUQMCHQLZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O7/c1-8-14-17-22(11-4)21-35-25(31)20-30(24(13-6)19-16-10-3)36-27(29(33)37-30)26(28(32)34-7)23(12-5)18-15-9-2/h22-24,26-27H,8-21H2,1-7H3.
What are the key properties of methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate?
methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate has a molecular weight of 526.76 g/mol, XLogP of 7.00, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2-[2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-heptan-3-yl-5-oxo-1,3-dioxolan-4-yl]heptanoate is sourced from PubChem (CID 59791295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).