(2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate

C21H37NO7 — CID 130268057

IUPAC(2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate
SMILESCCC(C)CC(COC(=O)ON1C(=O)CCC1=O)C(C)OCCC(C)(CC)OC
InChIInChI=1S/C21H37NO7/c1-7-15(3)13-17(16(4)27-12-11-21(5,8-2)26-6)14-28-20(25)29-22-18(23)9-10-19(22)24/h15-17H,7-14H2,1-6H3
InChIKeyLDMJAFSYKRBPOB-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.87
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate

(2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate (PubChem CID 130268057) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate
PubChem CID130268057
Molecular FormulaC21H37NO7
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate
SMILESCCC(C)CC(COC(=O)ON1C(=O)CCC1=O)C(C)OCCC(C)(CC)OC
InChIInChI=1S/C21H37NO7/c1-7-15(3)13-17(16(4)27-12-11-21(5,8-2)26-6)14-28-20(25)29-22-18(23)9-10-19(22)24/h15-17H,7-14H2,1-6H3
InChIKeyLDMJAFSYKRBPOB-UHFFFAOYSA-N
XLogP3.87
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (4-methyl-2-propan-2-ylpentyl) carbonate;bis(3-methoxy-3-methylbutan-1-ol)
CID 144616170
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
(2,5-dioxopyrrolidin-1-yl) 2-[2-hydroxy-5-(2-methoxyethoxy)-4-(2-methoxyethoxymethyl)pentoxy]ethyl carbonate
CID 123740028
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropyl 2-methylpropanoate
CID 87715576
(2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate
CID 166931257
2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 122429871
3-methoxy-3,7-dimethylnonane
CID 118351298
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 102051298
(2,5-dioxopyrrolidin-1-yl) 2,3-dimethoxypropanoate
CID 59499271
(2,5-dioxopyrrolidin-1-yl) [(2R)-2-(phenylmethoxycarbonylamino)butyl] carbonate
CID 88793876
(2,5-dioxopyrrolidin-1-yl) [2-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] carbonate
CID 159138690

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate (CID 130268057) is (2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate is CCC(C)CC(COC(=O)ON1C(=O)CCC1=O)C(C)OCCC(C)(CC)OC.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate?
The InChIKey is LDMJAFSYKRBPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO7/c1-7-15(3)13-17(16(4)27-12-11-21(5,8-2)26-6)14-28-20(25)29-22-18(23)9-10-19(22)24/h15-17H,7-14H2,1-6H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate?
(2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate has a molecular weight of 415.53 g/mol, XLogP of 3.87, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) [2-[1-(3-methoxy-3-methylpentoxy)ethyl]-4-methylhexyl] carbonate is sourced from PubChem (CID 130268057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).