[2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate

C32H49NO12 — CID 145133380

IUPAC[2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)COC(=O)C=C.C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCCCCCCCCOC(C)=O
InChIInChI=1S/C21H33NO8.C11H16O4/c1-5-18(24)29-15-21(4,16-30-19(25)6-2)22-20(26)28-14-12-10-8-7-9-11-13-27-17(3)23;1-5-9(12)14-7-11(3,4)8-15-10(13)6-2/h5-6H,1-2,7-16H2,3-4H3,(H,22,26);5-6H,1-2,7-8H2,3-4H3
InChIKeyCUGRJXIHYHJQNA-UHFFFAOYSA-N
MW639.74 g/mol
LogP4.30
Rot. Bonds22

About [2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate

[2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate (PubChem CID 145133380) has the molecular formula C32H49NO12 and a molecular weight of 639.74 g/mol. Its IUPAC name is [2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate.

Molecular Properties

Compound Name[2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
PubChem CID145133380
Molecular FormulaC32H49NO12
Molecular Weight639.74 g/mol
Exact Mass639.33
IUPAC Name[2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)COC(=O)C=C.C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCCCCCCCCOC(C)=O
InChIInChI=1S/C21H33NO8.C11H16O4/c1-5-18(24)29-15-21(4,16-30-19(25)6-2)22-20(26)28-14-12-10-8-7-9-11-13-27-17(3)23;1-5-9(12)14-7-11(3,4)8-15-10(13)6-2/h5-6H,1-2,7-16H2,3-4H3,(H,22,26);5-6H,1-2,7-8H2,3-4H3
InChIKeyCUGRJXIHYHJQNA-UHFFFAOYSA-N
XLogP4.30
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
[2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 121441383
2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid
CID 164789043
[2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 167138502
[2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 159512630
[3-[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxy-2-[[3-[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxy-2,2-bis[[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxymethyl]propoxy]methyl]-2-[[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxymethyl]propyl] 2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoate
CID 59460239
1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate
CID 123616376
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate
CID 141231799
[2-[2-[3-[[4-[dimethyl(propyl)silyl]phenyl]-dimethylsilyl]propoxy]ethoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 153496127
[2-methyl-2-[[4-(methylamino)phenyl]methoxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 166497925

Frequently Asked Questions

What is the IUPAC name of [2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate?
The IUPAC name of [2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate (CID 145133380) is [2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate.
What is the SMILES notation for [2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate?
The canonical SMILES for [2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate is C=CC(=O)OCC(C)(C)COC(=O)C=C.C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCCCCCCCCOC(C)=O.
What is the InChIKey of [2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate?
The InChIKey is CUGRJXIHYHJQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO8.C11H16O4/c1-5-18(24)29-15-21(4,16-30-19(25)6-2)22-20(26)28-14-12-10-8-7-9-11-13-27-17(3)23;1-5-9(12)14-7-11(3,4)8-15-10(13)6-2/h5-6H,1-2,7-16H2,3-4H3,(H,22,26);5-6H,1-2,7-8H2,3-4H3.
What are the key properties of [2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate?
[2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate has a molecular weight of 639.74 g/mol, XLogP of 4.30, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate is sourced from PubChem (CID 145133380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).