(3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal

C24H38O5 — CID 123688278

IUPAC(3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC=C(C)C/C=C/C(C)C=O)C(C)C1O
InChIInChI=1S/C24H38O5/c1-16(10-8-12-18(3)15-25)9-7-11-17(2)13-14-20-19(4)21(26)23(28-5)24(29-6)22(20)27/h8-9,12-13,15,18-22,26-27H,7,10-11,14H2,1-6H3/b12-8+,16-9?,17-13?
InChIKeyZDYXGRAKPDADNI-CGKRLRJJSA-N
MW406.56 g/mol
LogP4.32
Rot. Bonds11

About (3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal

(3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal (PubChem CID 123688278) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal.

Molecular Properties

Compound Name(3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal
PubChem CID123688278
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC=C(C)C/C=C/C(C)C=O)C(C)C1O
InChIInChI=1S/C24H38O5/c1-16(10-8-12-18(3)15-25)9-7-11-17(2)13-14-20-19(4)21(26)23(28-5)24(29-6)22(20)27/h8-9,12-13,15,18-22,26-27H,7,10-11,14H2,1-6H3/b12-8+,16-9?,17-13?
InChIKeyZDYXGRAKPDADNI-CGKRLRJJSA-N
XLogP4.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal?
The IUPAC name of (3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal (CID 123688278) is (3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal.
What is the SMILES notation for (3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal?
The canonical SMILES for (3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal is COC1=C(OC)C(O)C(CC=C(C)CCC=C(C)C/C=C/C(C)C=O)C(C)C1O.
What is the InChIKey of (3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal?
The InChIKey is ZDYXGRAKPDADNI-CGKRLRJJSA-N. The full InChI is InChI=1S/C24H38O5/c1-16(10-8-12-18(3)15-25)9-7-11-17(2)13-14-20-19(4)21(26)23(28-5)24(29-6)22(20)27/h8-9,12-13,15,18-22,26-27H,7,10-11,14H2,1-6H3/b12-8+,16-9?,17-13?.
What are the key properties of (3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal?
(3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal has a molecular weight of 406.56 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal is sourced from PubChem (CID 123688278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).