[2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol

C21H29NO — CID 126516152

IUPAC[2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol
SMILESC=C(C)/N=C(C)/C(=C/C=C(\C)c1ccc(CC)c(CO)c1)CC
InChIInChI=1S/C21H29NO/c1-7-18(17(6)22-15(3)4)10-9-16(5)20-12-11-19(8-2)21(13-20)14-23/h9-13,23H,3,7-8,14H2,1-2,4-6H3/b16-9+,18-10+,22-17+
InChIKeyPTBKJZUQTGETOQ-JVPAGSKHSA-N
MW311.47 g/mol
LogP5.48
Rot. Bonds7

About [2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol

[2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol (PubChem CID 126516152) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is [2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol
PubChem CID126516152
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name[2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol
SMILESC=C(C)/N=C(C)/C(=C/C=C(\C)c1ccc(CC)c(CO)c1)CC
InChIInChI=1S/C21H29NO/c1-7-18(17(6)22-15(3)4)10-9-16(5)20-12-11-19(8-2)21(13-20)14-23/h9-13,23H,3,7-8,14H2,1-2,4-6H3/b16-9+,18-10+,22-17+
InChIKeyPTBKJZUQTGETOQ-JVPAGSKHSA-N
XLogP5.48
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol?
The IUPAC name of [2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol (CID 126516152) is [2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol.
What is the SMILES notation for [2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol?
The canonical SMILES for [2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol is C=C(C)/N=C(C)/C(=C/C=C(\C)c1ccc(CC)c(CO)c1)CC.
What is the InChIKey of [2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol?
The InChIKey is PTBKJZUQTGETOQ-JVPAGSKHSA-N. The full InChI is InChI=1S/C21H29NO/c1-7-18(17(6)22-15(3)4)10-9-16(5)20-12-11-19(8-2)21(13-20)14-23/h9-13,23H,3,7-8,14H2,1-2,4-6H3/b16-9+,18-10+,22-17+.
What are the key properties of [2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol?
[2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol has a molecular weight of 311.47 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5-[(2E,4E)-5-ethyl-6-prop-1-en-2-yliminohepta-2,4-dien-2-yl]phenyl]methanol is sourced from PubChem (CID 126516152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).