2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate

C27H37NO6 — CID 143775428

IUPAC2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate
SMILESC=CCCCCCCC(=O)OCCOCCOC(=O)/C(C#N)=C(\CC)c1ccc(OCC)cc1
InChIInChI=1S/C27H37NO6/c1-4-7-8-9-10-11-12-26(29)33-19-17-31-18-20-34-27(30)25(21-28)24(5-2)22-13-15-23(16-14-22)32-6-3/h4,13-16H,1,5-12,17-20H2,2-3H3/b25-24+
InChIKeyABJJIPQUVGBIES-OCOZRVBESA-N
MW471.59 g/mol
LogP5.40
Rot. Bonds18

About 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate

2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate (PubChem CID 143775428) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate.

Molecular Properties

Compound Name2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate
PubChem CID143775428
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate
SMILESC=CCCCCCCC(=O)OCCOCCOC(=O)/C(C#N)=C(\CC)c1ccc(OCC)cc1
InChIInChI=1S/C27H37NO6/c1-4-7-8-9-10-11-12-26(29)33-19-17-31-18-20-34-27(30)25(21-28)24(5-2)22-13-15-23(16-14-22)32-6-3/h4,13-16H,1,5-12,17-20H2,2-3H3/b25-24+
InChIKeyABJJIPQUVGBIES-OCOZRVBESA-N
XLogP5.40
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene
CID 143775427
4-(2-pent-4-enoxyethoxy)benzohydrazide
CID 79114465
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
[4-[(R)-cyano(hexanoyloxy)methyl]phenyl] 4-pent-4-enoxybenzoate
CID 100962463
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
bis(pent-4-enyl) decanedioate
CID 91694638
azane;2-methoxyethyl undec-10-enoate
CID 174560084
ethyl hept-6-enoate
CID 560341
4-undec-10-enoxybenzoate
CID 7009276
hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate?
The IUPAC name of 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate (CID 143775428) is 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate.
What is the SMILES notation for 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate?
The canonical SMILES for 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate is C=CCCCCCCC(=O)OCCOCCOC(=O)/C(C#N)=C(\CC)c1ccc(OCC)cc1.
What is the InChIKey of 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate?
The InChIKey is ABJJIPQUVGBIES-OCOZRVBESA-N. The full InChI is InChI=1S/C27H37NO6/c1-4-7-8-9-10-11-12-26(29)33-19-17-31-18-20-34-27(30)25(21-28)24(5-2)22-13-15-23(16-14-22)32-6-3/h4,13-16H,1,5-12,17-20H2,2-3H3/b25-24+.
What are the key properties of 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate?
2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate has a molecular weight of 471.59 g/mol, XLogP of 5.40, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate is sourced from PubChem (CID 143775428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).