(4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol

C30H41NO — CID 167105439

IUPAC(4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol
SMILESC=C(/C=C\C(C)=C/C)C(=C(\CCCO)c1ccccc1)/C(C)=C/C=C(\C)C1CCNCC1
InChIInChI=1S/C30H41NO/c1-6-23(2)14-15-25(4)30(29(13-10-22-32)28-11-8-7-9-12-28)26(5)17-16-24(3)27-18-20-31-21-19-27/h6-9,11-12,14-17,27,31-32H,4,10,13,18-22H2,1-3,5H3/b15-14-,23-6-,24-16+,26-17+,30-29-
InChIKeyIEEQJUARLFLKQM-ABSUBYKUSA-N
MW431.66 g/mol
LogP7.18
Rot. Bonds10

About (4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol

(4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol (PubChem CID 167105439) has the molecular formula C30H41NO and a molecular weight of 431.66 g/mol. Its IUPAC name is (4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol.

Molecular Properties

Compound Name(4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol
PubChem CID167105439
Molecular FormulaC30H41NO
Molecular Weight431.66 g/mol
Exact Mass431.32
IUPAC Name(4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol
SMILESC=C(/C=C\C(C)=C/C)C(=C(\CCCO)c1ccccc1)/C(C)=C/C=C(\C)C1CCNCC1
InChIInChI=1S/C30H41NO/c1-6-23(2)14-15-25(4)30(29(13-10-22-32)28-11-8-7-9-12-28)26(5)17-16-24(3)27-18-20-31-21-19-27/h6-9,11-12,14-17,27,31-32H,4,10,13,18-22H2,1-3,5H3/b15-14-,23-6-,24-16+,26-17+,30-29-
InChIKeyIEEQJUARLFLKQM-ABSUBYKUSA-N
XLogP7.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol?
The IUPAC name of (4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol (CID 167105439) is (4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol.
What is the SMILES notation for (4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol?
The canonical SMILES for (4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol is C=C(/C=C\C(C)=C/C)C(=C(\CCCO)c1ccccc1)/C(C)=C/C=C(\C)C1CCNCC1.
What is the InChIKey of (4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol?
The InChIKey is IEEQJUARLFLKQM-ABSUBYKUSA-N. The full InChI is InChI=1S/C30H41NO/c1-6-23(2)14-15-25(4)30(29(13-10-22-32)28-11-8-7-9-12-28)26(5)17-16-24(3)27-18-20-31-21-19-27/h6-9,11-12,14-17,27,31-32H,4,10,13,18-22H2,1-3,5H3/b15-14-,23-6-,24-16+,26-17+,30-29-.
What are the key properties of (4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol?
(4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol has a molecular weight of 431.66 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7Z,9Z)-9-methyl-6-methylidene-4-phenyl-5-[(2E,4E)-5-piperidin-4-ylhexa-2,4-dien-2-yl]undeca-4,7,9-trien-1-ol is sourced from PubChem (CID 167105439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).