ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate

C15H23NO6 — CID 11645310

IUPACethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate
SMILESCCOC(=O)/C=C/CCC(OC(C)=O)C1([N+](=O)[O-])CCCC1
InChIInChI=1S/C15H23NO6/c1-3-21-14(18)9-5-4-8-13(22-12(2)17)15(16(19)20)10-6-7-11-15/h5,9,13H,3-4,6-8,10-11H2,1-2H3/b9-5+
InChIKeyANOQLJXGKRNNCM-WEVVVXLNSA-N
MW313.35 g/mol
LogP2.41
Rot. Bonds8

About ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate

ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate (PubChem CID 11645310) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate
PubChem CID11645310
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nameethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate
SMILESCCOC(=O)/C=C/CCC(OC(C)=O)C1([N+](=O)[O-])CCCC1
InChIInChI=1S/C15H23NO6/c1-3-21-14(18)9-5-4-8-13(22-12(2)17)15(16(19)20)10-6-7-11-15/h5,9,13H,3-4,6-8,10-11H2,1-2H3/b9-5+
InChIKeyANOQLJXGKRNNCM-WEVVVXLNSA-N
XLogP2.41
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

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CID 121272744
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CID 123880740
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CID 13062577
ethyl (E)-4-oxopent-2-enoate;nitromethane
CID 160922677
ethyl (E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)pent-2-enoate
CID 10423166
ethyl (E)-7-hydroxyoct-2-enoate
CID 5368922
diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate
CID 11858857
ethyl (2Z,6R,8E,10E)-6-methyldodeca-2,8,10-trienoate
CID 10514001
ethyl (E)-5-iodopent-2-enoate
CID 88671590
ethyl 13-methyltetradec-2-enoate
CID 71332881
ethyl (E,6R)-6-methylnon-2-en-8-ynoate
CID 71475126
ethyl (Z)-pent-2-enoate
CID 11332473

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate?
The IUPAC name of ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate (CID 11645310) is ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate?
The canonical SMILES for ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate is CCOC(=O)/C=C/CCC(OC(C)=O)C1([N+](=O)[O-])CCCC1.
What is the InChIKey of ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate?
The InChIKey is ANOQLJXGKRNNCM-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H23NO6/c1-3-21-14(18)9-5-4-8-13(22-12(2)17)15(16(19)20)10-6-7-11-15/h5,9,13H,3-4,6-8,10-11H2,1-2H3/b9-5+.
What are the key properties of ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate?
ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate has a molecular weight of 313.35 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate is sourced from PubChem (CID 11645310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).