11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal

C22H30O2 — CID 145089385

IUPAC11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal
SMILESCC(C=CC=C(C)C=CC1=C(C)C(O)CCC1(C)C)=CC=CC=O
InChIInChI=1S/C22H30O2/c1-17(9-6-7-16-23)10-8-11-18(2)12-13-20-19(3)21(24)14-15-22(20,4)5/h6-13,16,21,24H,14-15H2,1-5H3
InChIKeyLVQXCVOQHWKRLC-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.24
Rot. Bonds6

About 11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal

11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal (PubChem CID 145089385) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal.

Molecular Properties

Compound Name11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal
PubChem CID145089385
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal
SMILESCC(C=CC=C(C)C=CC1=C(C)C(O)CCC1(C)C)=CC=CC=O
InChIInChI=1S/C22H30O2/c1-17(9-6-7-16-23)10-8-11-18(2)12-13-20-19(3)21(24)14-15-22(20,4)5/h6-13,16,21,24H,14-15H2,1-5H3
InChIKeyLVQXCVOQHWKRLC-UHFFFAOYSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.24
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 11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal with MolForge

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

Launch Full Analysis

Related Compounds

(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
CID 6029647
(2Z,4E,6E,8E)-9-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 177476454
S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate
CID 11422233
(1R)-3-[(1E,3E,5Z,7E,9E)-9-hydroxyimino-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 10925107
(1R)-3-[(1E,3E,5Z,7E,9Z)-9-hydroxyimino-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 10403441
4-[18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-dione
CID 162843574
3-[(1E,3E,5E,7E,9E)-11-amino-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 121373952
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid
CID 71749324
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one
CID 87459778
(2E,4E,6E)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-methylhepta-2,4,6-trienenitrile
CID 121374047
[3-[(1E,3E,5E,7Z)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] nitrite
CID 59256258
ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate
CID 57326421

Frequently Asked Questions

What is the IUPAC name of 11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal?
The IUPAC name of 11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal (CID 145089385) is 11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal.
What is the SMILES notation for 11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal?
The canonical SMILES for 11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal is CC(C=CC=C(C)C=CC1=C(C)C(O)CCC1(C)C)=CC=CC=O.
What is the InChIKey of 11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal?
The InChIKey is LVQXCVOQHWKRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-17(9-6-7-16-23)10-8-11-18(2)12-13-20-19(3)21(24)14-15-22(20,4)5/h6-13,16,21,24H,14-15H2,1-5H3.
What are the key properties of 11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal?
11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal has a molecular weight of 326.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal is sourced from PubChem (CID 145089385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).