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

C22H33NO5 — CID 91819995

IUPAC(4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide
SMILESC/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)CC(=O)NC(CO)CCO)CO
InChIInChI=1S/C22H33NO5/c1-5-19(14-25)12-17(3)11-16(2)7-6-8-18(4)21(27)13-22(28)23-20(15-26)9-10-24/h5-8,11-12,20,24-26H,9-10,13-15H2,1-4H3,(H,23,28)/b7-6+,16-11+,17-12+,18-8+,19-5+
InChIKeyXAQPTFWOZFYBOH-NXHKTFJCSA-N
MW391.51 g/mol
LogP2.14
Rot. Bonds12

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

(4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide (PubChem CID 91819995) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide.

Molecular Properties

Compound Name(4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide
PubChem CID91819995
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide
SMILESC/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)CC(=O)NC(CO)CCO)CO
InChIInChI=1S/C22H33NO5/c1-5-19(14-25)12-17(3)11-16(2)7-6-8-18(4)21(27)13-22(28)23-20(15-26)9-10-24/h5-8,11-12,20,24-26H,9-10,13-15H2,1-4H3,(H,23,28)/b7-6+,16-11+,17-12+,18-8+,19-5+
InChIKeyXAQPTFWOZFYBOH-NXHKTFJCSA-N
XLogP2.14
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide?
The IUPAC name of (4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide (CID 91819995) is (4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide.
What is the SMILES notation for (4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide?
The canonical SMILES for (4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide is C/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)CC(=O)NC(CO)CCO)CO.
What is the InChIKey of (4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide?
The InChIKey is XAQPTFWOZFYBOH-NXHKTFJCSA-N. The full InChI is InChI=1S/C22H33NO5/c1-5-19(14-25)12-17(3)11-16(2)7-6-8-18(4)21(27)13-22(28)23-20(15-26)9-10-24/h5-8,11-12,20,24-26H,9-10,13-15H2,1-4H3,(H,23,28)/b7-6+,16-11+,17-12+,18-8+,19-5+.
What are the key properties of (4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide?
(4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide has a molecular weight of 391.51 g/mol, XLogP of 2.14, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E,10E,12E)-N-(1,4-dihydroxybutan-2-yl)-12-(hydroxymethyl)-4,8,10-trimethyl-3-oxotetradeca-4,6,8,10,12-pentaenamide is sourced from PubChem (CID 91819995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).