3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid

C20H24O2 — CID 54291992

IUPAC3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid
SMILESCC(C=Cc1c(C)ccc(C)c1C)=CC=CC(C)=CC(=O)O
InChIInChI=1S/C20H24O2/c1-14(7-6-8-15(2)13-20(21)22)9-12-19-17(4)11-10-16(3)18(19)5/h6-13H,1-5H3,(H,21,22)
InChIKeyRYDQCTYUWLVEHM-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.16
Rot. Bonds5

About 3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid

3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid (PubChem CID 54291992) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid
PubChem CID54291992
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid
SMILESCC(C=Cc1c(C)ccc(C)c1C)=CC=CC(C)=CC(=O)O
InChIInChI=1S/C20H24O2/c1-14(7-6-8-15(2)13-20(21)22)9-12-19-17(4)11-10-16(3)18(19)5/h6-13H,1-5H3,(H,21,22)
InChIKeyRYDQCTYUWLVEHM-UHFFFAOYSA-N
XLogP5.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-(3-methoxy-2,4,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 54420774
2-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethylbenzene
CID 171118735
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6438591
5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid
CID 173458638
2-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-1,3,4-trimethylbenzene
CID 10369880
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
(2Z,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 11109886
propan-2-yl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23350185
lithium (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23701574
3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 154445515
(2E,4E,6Z,8E)-9-[(1R,4R,5R)-1,4-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 102164793
3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid
CID 85049391

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of 3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid (CID 54291992) is 3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for 3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid is CC(C=Cc1c(C)ccc(C)c1C)=CC=CC(C)=CC(=O)O.
What is the InChIKey of 3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is RYDQCTYUWLVEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-14(7-6-8-15(2)13-20(21)22)9-12-19-17(4)11-10-16(3)18(19)5/h6-13H,1-5H3,(H,21,22).
What are the key properties of 3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid?
3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 296.41 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 54291992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).