(2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C27H43NO4 — CID 176661180

IUPAC(2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCCC(CO)COO)C(C)(C)CCC1
InChIInChI=1S/C27H43NO4/c1-21(14-15-25-23(3)12-9-16-27(25,4)5)10-8-11-22(2)18-26(30)28-17-7-6-13-24(19-29)20-32-31/h8,10-11,14-15,18,24,29,31H,6-7,9,12-13,16-17,19-20H2,1-5H3,(H,28,30)/b11-8+,15-14+,21-10+,22-18+
InChIKeyFZTXVEOSSNXCCE-XTPGQYRFSA-N
MW445.64 g/mol
LogP5.90
Rot. Bonds13

About (2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 176661180) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID176661180
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name(2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCCC(CO)COO)C(C)(C)CCC1
InChIInChI=1S/C27H43NO4/c1-21(14-15-25-23(3)12-9-16-27(25,4)5)10-8-11-22(2)18-26(30)28-17-7-6-13-24(19-29)20-32-31/h8,10-11,14-15,18,24,29,31H,6-7,9,12-13,16-17,19-20H2,1-5H3,(H,28,30)/b11-8+,15-14+,21-10+,22-18+
InChIKeyFZTXVEOSSNXCCE-XTPGQYRFSA-N
XLogP5.90
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 176661180) is (2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCCC(CO)COO)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is FZTXVEOSSNXCCE-XTPGQYRFSA-N. The full InChI is InChI=1S/C27H43NO4/c1-21(14-15-25-23(3)12-9-16-27(25,4)5)10-8-11-22(2)18-26(30)28-17-7-6-13-24(19-29)20-32-31/h8,10-11,14-15,18,24,29,31H,6-7,9,12-13,16-17,19-20H2,1-5H3,(H,28,30)/b11-8+,15-14+,21-10+,22-18+.
What are the key properties of (2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 445.64 g/mol, XLogP of 5.90, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-[5-(hydroperoxymethyl)-6-hydroxyhexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 176661180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).