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

C23H35NO2 — CID 23374467

IUPAC(2E,4E,6E,8E)-N-(1-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCCC(O)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H35NO2/c1-7-21(25)24-22(26)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-23(20,5)6/h8,10-11,13-14,16,21,25H,7,9,12,15H2,1-6H3,(H,24,26)/b11-8+,14-13+,17-10+,18-16+
InChIKeyATOIXUQOXRFAJQ-NBIQJRODSA-N
MW357.54 g/mol
LogP5.36
Rot. Bonds7

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

(2E,4E,6E,8E)-N-(1-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 23374467) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(1-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-(1-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID23374467
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(2E,4E,6E,8E)-N-(1-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCCC(O)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H35NO2/c1-7-21(25)24-22(26)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-23(20,5)6/h8,10-11,13-14,16,21,25H,7,9,12,15H2,1-6H3,(H,24,26)/b11-8+,14-13+,17-10+,18-16+
InChIKeyATOIXUQOXRFAJQ-NBIQJRODSA-N
XLogP5.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(1-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-(1-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 23374467) is (2E,4E,6E,8E)-N-(1-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-(1-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-(1-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CCC(O)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (2E,4E,6E,8E)-N-(1-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is ATOIXUQOXRFAJQ-NBIQJRODSA-N. The full InChI is InChI=1S/C23H35NO2/c1-7-21(25)24-22(26)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-23(20,5)6/h8,10-11,13-14,16,21,25H,7,9,12,15H2,1-6H3,(H,24,26)/b11-8+,14-13+,17-10+,18-16+.
What are the key properties of (2E,4E,6E,8E)-N-(1-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-(1-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 5.36, 7 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-(1-hydroxypropyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 23374467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).