(4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide

C22H33NO4 — CID 91820551

IUPAC(4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide
SMILESC/C=C(C)\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)CC(=O)NC(CO)CCO
InChIInChI=1S/C22H33NO4/c1-6-16(2)12-18(4)13-17(3)8-7-9-19(5)21(26)14-22(27)23-20(15-25)10-11-24/h6-9,12-13,20,24-25H,10-11,14-15H2,1-5H3,(H,23,27)/b8-7+,16-6-,17-13+,18-12+,19-9+
InChIKeyBJAGVXYLVWYBQF-VOJFKGDTSA-N
MW375.51 g/mol
LogP3.17
Rot. Bonds11

About (4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide

(4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide (PubChem CID 91820551) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is (4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide.

Molecular Properties

Compound Name(4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide
PubChem CID91820551
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name(4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide
SMILESC/C=C(C)\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)CC(=O)NC(CO)CCO
InChIInChI=1S/C22H33NO4/c1-6-16(2)12-18(4)13-17(3)8-7-9-19(5)21(26)14-22(27)23-20(15-25)10-11-24/h6-9,12-13,20,24-25H,10-11,14-15H2,1-5H3,(H,23,27)/b8-7+,16-6-,17-13+,18-12+,19-9+
InChIKeyBJAGVXYLVWYBQF-VOJFKGDTSA-N
XLogP3.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide?
The IUPAC name of (4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide (CID 91820551) is (4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide.
What is the SMILES notation for (4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide?
The canonical SMILES for (4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide is C/C=C(C)\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)CC(=O)NC(CO)CCO.
What is the InChIKey of (4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide?
The InChIKey is BJAGVXYLVWYBQF-VOJFKGDTSA-N. The full InChI is InChI=1S/C22H33NO4/c1-6-16(2)12-18(4)13-17(3)8-7-9-19(5)21(26)14-22(27)23-20(15-25)10-11-24/h6-9,12-13,20,24-25H,10-11,14-15H2,1-5H3,(H,23,27)/b8-7+,16-6-,17-13+,18-12+,19-9+.
What are the key properties of (4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide?
(4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide has a molecular weight of 375.51 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E,10E,12Z)-N-(1,4-dihydroxybutan-2-yl)-4,8,10,12-tetramethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide is sourced from PubChem (CID 91820551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).