1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate

C23H42O12 — CID 59502823

IUPAC1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCC(C)OCC(COC(C)OC(=O)OC(C)C)OC(C)COC(=O)OC(C)C
InChIInChI=1S/C23H42O12/c1-14(2)31-21(24)29-10-17(7)27-12-20(13-28-19(9)35-23(26)33-16(5)6)34-18(8)11-30-22(25)32-15(3)4/h14-20H,10-13H2,1-9H3
InChIKeyWNBAVIAGUHPTEQ-UHFFFAOYSA-N
MW510.58 g/mol
LogP4.21
Rot. Bonds16

About 1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate

1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate (PubChem CID 59502823) has the molecular formula C23H42O12 and a molecular weight of 510.58 g/mol. Its IUPAC name is 1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate.

Molecular Properties

Compound Name1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate
PubChem CID59502823
Molecular FormulaC23H42O12
Molecular Weight510.58 g/mol
Exact Mass510.27
IUPAC Name1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCC(C)OCC(COC(C)OC(=O)OC(C)C)OC(C)COC(=O)OC(C)C
InChIInChI=1S/C23H42O12/c1-14(2)31-21(24)29-10-17(7)27-12-20(13-28-19(9)35-23(26)33-16(5)6)34-18(8)11-30-22(25)32-15(3)4/h14-20H,10-13H2,1-9H3
InChIKeyWNBAVIAGUHPTEQ-UHFFFAOYSA-N
XLogP4.21
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-bis(1-prop-2-enoyloxypropan-2-yloxy)propoxy]propyl prop-2-enoate
CID 138059610
2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate
CID 59502807
1-(2-methylpropoxy)ethyl carbamate
CID 21498365
bis[2-(2-methoxypropoxy)propyl] carbonate
CID 139751195
ethyl 1-propan-2-yloxyethyl carbonate
CID 118149585
pentan-3-yloxymethyl propan-2-yl carbonate
CID 89141057
2-[2,3-bis(1-hydroxypropan-2-yloxy)propoxy]propan-1-ol
CID 59464535
1-(fluoromethoxycarbonyloxy)propan-2-yl fluoromethyl carbonate
CID 130266239
2-(2-butoxybutoxy)propyl 2-methoxyethyl carbonate
CID 87247535
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
2-[2-(2-methoxyethoxycarbonyloxy)propoxy]propyl acetate
CID 58422665
2-[2-[2-(2-hydroxypropanoyloxy)propoxy]propoxy]propyl 2-hydroxypropanoate
CID 87122386

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate?
The IUPAC name of 1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate (CID 59502823) is 1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate.
What is the SMILES notation for 1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate?
The canonical SMILES for 1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate is CC(C)OC(=O)OCC(C)OCC(COC(C)OC(=O)OC(C)C)OC(C)COC(=O)OC(C)C.
What is the InChIKey of 1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate?
The InChIKey is WNBAVIAGUHPTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O12/c1-14(2)31-21(24)29-10-17(7)27-12-20(13-28-19(9)35-23(26)33-16(5)6)34-18(8)11-30-22(25)32-15(3)4/h14-20H,10-13H2,1-9H3.
What are the key properties of 1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate?
1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate has a molecular weight of 510.58 g/mol, XLogP of 4.21, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(1-propan-2-yloxycarbonyloxypropan-2-yloxy)propoxy]ethyl propan-2-yl carbonate is sourced from PubChem (CID 59502823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).