ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate

C19H27NO2 — CID 142587123

IUPACethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate
SMILESC=C/C(C(=O)OCC)=C(C(/C=C\C)=C(C)C)/C(=C/C)/C=N/C
InChIInChI=1S/C19H27NO2/c1-8-12-17(14(5)6)18(15(9-2)13-20-7)16(10-3)19(21)22-11-4/h8-10,12-13H,3,11H2,1-2,4-7H3/b12-8-,15-9+,18-16+,20-13+
InChIKeyBRKNVXQLGCQDMJ-GYMVNXORSA-N
MW301.43 g/mol
LogP4.59
Rot. Bonds7

About ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate

ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate (PubChem CID 142587123) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate
PubChem CID142587123
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Nameethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate
SMILESC=C/C(C(=O)OCC)=C(C(/C=C\C)=C(C)C)/C(=C/C)/C=N/C
InChIInChI=1S/C19H27NO2/c1-8-12-17(14(5)6)18(15(9-2)13-20-7)16(10-3)19(21)22-11-4/h8-10,12-13H,3,11H2,1-2,4-7H3/b12-8-,15-9+,18-16+,20-13+
InChIKeyBRKNVXQLGCQDMJ-GYMVNXORSA-N
XLogP4.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate?
The IUPAC name of ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate (CID 142587123) is ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate.
What is the SMILES notation for ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate?
The canonical SMILES for ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate is C=C/C(C(=O)OCC)=C(C(/C=C\C)=C(C)C)/C(=C/C)/C=N/C.
What is the InChIKey of ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate?
The InChIKey is BRKNVXQLGCQDMJ-GYMVNXORSA-N. The full InChI is InChI=1S/C19H27NO2/c1-8-12-17(14(5)6)18(15(9-2)13-20-7)16(10-3)19(21)22-11-4/h8-10,12-13H,3,11H2,1-2,4-7H3/b12-8-,15-9+,18-16+,20-13+.
What are the key properties of ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate?
ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate has a molecular weight of 301.43 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate is sourced from PubChem (CID 142587123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).