(2E,4E,6E,8E)-N-(3-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C23H35NO2 — CID 6505794

IUPAC(2E,4E,6E,8E)-N-(3-hydroxypropyl)-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)NCCCO)C(C)(C)CCC1
InChIInChI=1S/C23H35NO2/c1-18(12-13-21-20(3)11-7-14-23(21,4)5)9-6-10-19(2)17-22(26)24-15-8-16-25/h6,9-10,12-13,17,25H,7-8,11,14-16H2,1-5H3,(H,24,26)/b10-6+,13-12+,18-9+,19-17+
InChIKeyMRAWZMBYWHVOEU-MPLKWBRTSA-N
MW357.54 g/mol
LogP5.02
Rot. Bonds8

About (2E,4E,6E,8E)-N-(3-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-(3-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 6505794) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID6505794
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(2E,4E,6E,8E)-N-(3-hydroxypropyl)-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)NCCCO)C(C)(C)CCC1
InChIInChI=1S/C23H35NO2/c1-18(12-13-21-20(3)11-7-14-23(21,4)5)9-6-10-19(2)17-22(26)24-15-8-16-25/h6,9-10,12-13,17,25H,7-8,11,14-16H2,1-5H3,(H,24,26)/b10-6+,13-12+,18-9+,19-17+
InChIKeyMRAWZMBYWHVOEU-MPLKWBRTSA-N
XLogP5.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2E,4E,6E,8E)-N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 6505794) is (2E,4E,6E,8E)-N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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)NCCCO)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N-(3-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is MRAWZMBYWHVOEU-MPLKWBRTSA-N. The full InChI is InChI=1S/C23H35NO2/c1-18(12-13-21-20(3)11-7-14-23(21,4)5)9-6-10-19(2)17-22(26)24-15-8-16-25/h6,9-10,12-13,17,25H,7-8,11,14-16H2,1-5H3,(H,24,26)/b10-6+,13-12+,18-9+,19-17+.
What are the key properties of (2E,4E,6E,8E)-N-(3-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-(3-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 357.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-(3-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 6505794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).