(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

C25H34O2 — CID 11100652

IUPAC(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C=O)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1
InChIKeyPAUIQDPAEDELMC-HEZGKBSMSA-N
MW366.55 g/mol
LogP6.19
Rot. Bonds7

About (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal (PubChem CID 11100652) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
PubChem CID11100652
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C=O)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1
InChIKeyPAUIQDPAEDELMC-HEZGKBSMSA-N
XLogP6.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?
The IUPAC name of (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal (CID 11100652) is (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?
The canonical SMILES for (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C=O)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?
The InChIKey is PAUIQDPAEDELMC-HEZGKBSMSA-N. The full InChI is InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1.
What are the key properties of (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?
(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal has a molecular weight of 366.55 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal is sourced from PubChem (CID 11100652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).