[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate

C20H27NO9 — CID 158534822

IUPAC[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate
SMILESCC/C=C\COC(=O)CCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27NO9/c1-2-3-4-12-28-19(22)6-5-11-26-13-14-27-15-16-29-20(23)30-18-9-7-17(8-10-18)21(24)25/h3-4,7-10H,2,5-6,11-16H2,1H3/b4-3-
InChIKeyIIUSDCQNODHUEF-ARJAWSKDSA-N
MW425.43 g/mol
LogP3.43
Rot. Bonds15

About [(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate

[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate (PubChem CID 158534822) has the molecular formula C20H27NO9 and a molecular weight of 425.43 g/mol. Its IUPAC name is [(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate.

Molecular Properties

Compound Name[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate
PubChem CID158534822
Molecular FormulaC20H27NO9
Molecular Weight425.43 g/mol
Exact Mass425.17
IUPAC Name[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate
SMILESCC/C=C\COC(=O)CCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27NO9/c1-2-3-4-12-28-19(22)6-5-11-26-13-14-27-15-16-29-20(23)30-18-9-7-17(8-10-18)21(24)25/h3-4,7-10H,2,5-6,11-16H2,1H3/b4-3-
InChIKeyIIUSDCQNODHUEF-ARJAWSKDSA-N
XLogP3.43
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate
CID 148680259
[(Z)-4-(4-nitrophenoxy)carbonyloxybut-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate
CID 157460426
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
decyl (4-nitrophenyl) carbonate
CID 139808256
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate
CID 142032361
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944

Frequently Asked Questions

What is the IUPAC name of [(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate?
The IUPAC name of [(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate (CID 158534822) is [(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate.
What is the SMILES notation for [(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate?
The canonical SMILES for [(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate is CC/C=C\COC(=O)CCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate?
The InChIKey is IIUSDCQNODHUEF-ARJAWSKDSA-N. The full InChI is InChI=1S/C20H27NO9/c1-2-3-4-12-28-19(22)6-5-11-26-13-14-27-15-16-29-20(23)30-18-9-7-17(8-10-18)21(24)25/h3-4,7-10H,2,5-6,11-16H2,1H3/b4-3-.
What are the key properties of [(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate?
[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate has a molecular weight of 425.43 g/mol, XLogP of 3.43, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate is sourced from PubChem (CID 158534822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).