ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate

C19H33NO6 — CID 144950441

IUPACethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate
SMILESC=C/C=C(\C=C)COC(=O)CCCC(=O)OC.CC.CC(C)OC(N)=O
InChIInChI=1S/C13H18O4.C4H9NO2.C2H6/c1-4-7-11(5-2)10-17-13(15)9-6-8-12(14)16-3;1-3(2)7-4(5)6;1-2/h4-5,7H,1-2,6,8-10H2,3H3;3H,1-2H3,(H2,5,6);1-2H3/b11-7+;;
InChIKeyPEWIZRJCISGRSY-FCVAESPPSA-N
MW371.47 g/mol
LogP3.69
Rot. Bonds9

About ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate

ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate (PubChem CID 144950441) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate.

Molecular Properties

Compound Nameethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate
PubChem CID144950441
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Nameethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate
SMILESC=C/C=C(\C=C)COC(=O)CCCC(=O)OC.CC.CC(C)OC(N)=O
InChIInChI=1S/C13H18O4.C4H9NO2.C2H6/c1-4-7-11(5-2)10-17-13(15)9-6-8-12(14)16-3;1-3(2)7-4(5)6;1-2/h4-5,7H,1-2,6,8-10H2,3H3;3H,1-2H3,(H2,5,6);1-2H3/b11-7+;;
InChIKeyPEWIZRJCISGRSY-FCVAESPPSA-N
XLogP3.69
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-2-ethenylpenta-2,4-dienyl] propan-2-yl carbonate
CID 177245835
[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
CID 164591650
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520
potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate
CID 156883472
[(2E)-2-ethenylpenta-2,4-dienyl] N-(propan-2-ylsulfamoyl)carbamate
CID 176960455
[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 143016192
dimethyl pentanedioate;hydrochloride
CID 175168861
azane;propan-2-yl carbamate
CID 172769477
N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]hept-6-enyl]acetamide
CID 144874537
tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate
CID 164563423
5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene
CID 175088324
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110

Frequently Asked Questions

What is the IUPAC name of ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate?
The IUPAC name of ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate (CID 144950441) is ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate.
What is the SMILES notation for ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate?
The canonical SMILES for ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate is C=C/C=C(\C=C)COC(=O)CCCC(=O)OC.CC.CC(C)OC(N)=O.
What is the InChIKey of ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate?
The InChIKey is PEWIZRJCISGRSY-FCVAESPPSA-N. The full InChI is InChI=1S/C13H18O4.C4H9NO2.C2H6/c1-4-7-11(5-2)10-17-13(15)9-6-8-12(14)16-3;1-3(2)7-4(5)6;1-2/h4-5,7H,1-2,6,8-10H2,3H3;3H,1-2H3,(H2,5,6);1-2H3/b11-7+;;.
What are the key properties of ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate?
ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate has a molecular weight of 371.47 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate is sourced from PubChem (CID 144950441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).