ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate

C19H27NO3 — CID 118703143

IUPACethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H27NO3/c1-6-23-18(21)12-7-14(2)13-15(3)19(22)16-8-10-17(11-9-16)20(4)5/h7-13,15,19,22H,6H2,1-5H3/b12-7+,14-13+/t15-,19-/m1/s1
InChIKeyQQIZQCXRPFJBLF-OCXDEKGJSA-N
MW317.43 g/mol
LogP3.49
Rot. Bonds7

About ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate

ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate (PubChem CID 118703143) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
PubChem CID118703143
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nameethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H27NO3/c1-6-23-18(21)12-7-14(2)13-15(3)19(22)16-8-10-17(11-9-16)20(4)5/h7-13,15,19,22H,6H2,1-5H3/b12-7+,14-13+/t15-,19-/m1/s1
InChIKeyQQIZQCXRPFJBLF-OCXDEKGJSA-N
XLogP3.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-7-[4-(dimethylamino)phenyl]-N,7-dihydroxy-4,6-dimethylhepta-2,4-dienamide
CID 141453072
ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate
CID 73067185
ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate
CID 102373019
ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate
CID 11645580
ethyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 54921228
ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate
CID 142680522
ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate
CID 131712796
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
CID 87706811
3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid
CID 82349136

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate (CID 118703143) is ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate is CCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](O)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate?
The InChIKey is QQIZQCXRPFJBLF-OCXDEKGJSA-N. The full InChI is InChI=1S/C19H27NO3/c1-6-23-18(21)12-7-14(2)13-15(3)19(22)16-8-10-17(11-9-16)20(4)5/h7-13,15,19,22H,6H2,1-5H3/b12-7+,14-13+/t15-,19-/m1/s1.
What are the key properties of ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate?
ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate has a molecular weight of 317.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate is sourced from PubChem (CID 118703143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).