(2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

C25H36O2 — CID 87773808

IUPAC(2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
SMILESC/C(C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)CCC(O)C1(C)C
InChIInChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-16-23-22(4)15-17-24(27)25(23,5)6/h7-14,16,18,22-24,27H,15,17H2,1-6H3/b8-7+,12-9+,16-14+,19-10+,20-13+,21-11+
InChIKeyKLJVDTWFSCUPNR-PVKKJJQZSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds7

About (2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

(2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal (PubChem CID 87773808) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
PubChem CID87773808
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name(2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
SMILESC/C(C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)CCC(O)C1(C)C
InChIInChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-16-23-22(4)15-17-24(27)25(23,5)6/h7-14,16,18,22-24,27H,15,17H2,1-6H3/b8-7+,12-9+,16-14+,19-10+,20-13+,21-11+
InChIKeyKLJVDTWFSCUPNR-PVKKJJQZSA-N
XLogP6.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.13
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-(3-hydroxy-2,2,6-trimethylcyclohexyl)-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-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?
The IUPAC name of (2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal (CID 87773808) is (2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?
The canonical SMILES for (2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal is C/C(C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)CCC(O)C1(C)C.
What is the InChIKey of (2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?
The InChIKey is KLJVDTWFSCUPNR-PVKKJJQZSA-N. The full InChI is InChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-16-23-22(4)15-17-24(27)25(23,5)6/h7-14,16,18,22-24,27H,15,17H2,1-6H3/b8-7+,12-9+,16-14+,19-10+,20-13+,21-11+.
What are the key properties of (2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?
(2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal has a molecular weight of 368.56 g/mol, XLogP of 6.13, 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-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal is sourced from PubChem (CID 87773808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).