1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate

C16H19NO6 — CID 91695100

IUPAC1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO6/c1-12(2)10-11-22-15(18)4-3-5-16(19)23-14-8-6-13(7-9-14)17(20)21/h6-10H,3-5,11H2,1-2H3
InChIKeyMJCSEGGICGOWBD-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.18
Rot. Bonds8

About 1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate

1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate (PubChem CID 91695100) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
PubChem CID91695100
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO6/c1-12(2)10-11-22-15(18)4-3-5-16(19)23-14-8-6-13(7-9-14)17(20)21/h6-10H,3-5,11H2,1-2H3
InChIKeyMJCSEGGICGOWBD-UHFFFAOYSA-N
XLogP3.18
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate
CID 13322670
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate
CID 158534822
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate (CID 91695100) is 1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate?
The InChIKey is MJCSEGGICGOWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-12(2)10-11-22-15(18)4-3-5-16(19)23-14-8-6-13(7-9-14)17(20)21/h6-10H,3-5,11H2,1-2H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate?
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate has a molecular weight of 321.33 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate is sourced from PubChem (CID 91695100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).