ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate

C14H25NO6 — CID 25147127

IUPACethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C(C)C)[C@H](C[N+](=O)[O-])C(OC)OC
InChIInChI=1S/C14H25NO6/c1-6-21-13(16)8-7-11(10(2)3)12(9-15(17)18)14(19-4)20-5/h7-8,10-12,14H,6,9H2,1-5H3/b8-7+/t11-,12+/m1/s1
InChIKeyNZMFPWOBPWSIKC-LASXONHFSA-N
MW303.36 g/mol
LogP1.89
Rot. Bonds10

About ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate

ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate (PubChem CID 25147127) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate
PubChem CID25147127
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Nameethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C(C)C)[C@H](C[N+](=O)[O-])C(OC)OC
InChIInChI=1S/C14H25NO6/c1-6-21-13(16)8-7-11(10(2)3)12(9-15(17)18)14(19-4)20-5/h7-8,10-12,14H,6,9H2,1-5H3/b8-7+/t11-,12+/m1/s1
InChIKeyNZMFPWOBPWSIKC-LASXONHFSA-N
XLogP1.89
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate
CID 102450905
ethyl (E)-4-nitrobut-2-enoate
CID 121272744
(2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal
CID 71406934
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
ethyl 4-hydroxyhex-2-enoate
CID 568162
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-4-oxopent-2-enoate;nitromethane
CID 160922677
ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate
CID 123606856
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
ethyl (2E,4E)-5-nitropenta-2,4-dienoate
CID 13296902
ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate?
The IUPAC name of ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate (CID 25147127) is ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate?
The canonical SMILES for ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate is CCOC(=O)/C=C/[C@H](C(C)C)[C@H](C[N+](=O)[O-])C(OC)OC.
What is the InChIKey of ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate?
The InChIKey is NZMFPWOBPWSIKC-LASXONHFSA-N. The full InChI is InChI=1S/C14H25NO6/c1-6-21-13(16)8-7-11(10(2)3)12(9-15(17)18)14(19-4)20-5/h7-8,10-12,14H,6,9H2,1-5H3/b8-7+/t11-,12+/m1/s1.
What are the key properties of ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate?
ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate has a molecular weight of 303.36 g/mol, XLogP of 1.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate is sourced from PubChem (CID 25147127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).