[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate

C17H21NO6 — CID 11110440

IUPAC[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate
SMILESC=CC[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H21NO6/c1-4-5-13(15-11-23-17(2,3)24-15)10-22-16(19)12-6-8-14(9-7-12)18(20)21/h4,6-9,13,15H,1,5,10-11H2,2-3H3/t13-,15+/m1/s1
InChIKeyXXMPOJSEWXDCJT-HIFRSBDPSA-N
MW335.36 g/mol
LogP3.10
Rot. Bonds7

About [(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate

[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate (PubChem CID 11110440) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is [(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate
PubChem CID11110440
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate
SMILESC=CC[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H21NO6/c1-4-5-13(15-11-23-17(2,3)24-15)10-22-16(19)12-6-8-14(9-7-12)18(20)21/h4,6-9,13,15H,1,5,10-11H2,2-3H3/t13-,15+/m1/s1
InChIKeyXXMPOJSEWXDCJT-HIFRSBDPSA-N
XLogP3.10
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.10
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'}

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Related Compounds

[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
CID 98528602
[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
CID 134845532
[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423
[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate
CID 102439479
[(4aR,6R,7R,7aS)-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
CID 21139888
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid
CID 71339650
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
acetyloxymethyl 4-nitrobenzoate
CID 141015778
[(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate
CID 10739569
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
CID 7298319
but-3-enoyl 4-nitrobenzoate
CID 174533485

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate?
The IUPAC name of [(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate (CID 11110440) is [(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate is C=CC[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate?
The InChIKey is XXMPOJSEWXDCJT-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H21NO6/c1-4-5-13(15-11-23-17(2,3)24-15)10-22-16(19)12-6-8-14(9-7-12)18(20)21/h4,6-9,13,15H,1,5,10-11H2,2-3H3/t13-,15+/m1/s1.
What are the key properties of [(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate?
[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate has a molecular weight of 335.36 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate is sourced from PubChem (CID 11110440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).