3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid

C20H26O2 — CID 85049391

IUPAC3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC(C=CC1=C(C)CC=CC1(C)C)=CC=CC(C)=CC(=O)O
InChIInChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-9,11-14H,10H2,1-5H3,(H,21,22)
InChIKeyJOMXTIGKWIVCKC-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.38
Rot. Bonds5

About 3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid

3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid (PubChem CID 85049391) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid
PubChem CID85049391
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC(C=CC1=C(C)CC=CC1(C)C)=CC=CC(C)=CC(=O)O
InChIInChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-9,11-14H,10H2,1-5H3,(H,21,22)
InChIKeyJOMXTIGKWIVCKC-UHFFFAOYSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-1,4-diene
CID 75277399
1,3,3-trimethyl-2-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaenyl]cyclohexa-1,4-diene
CID 138403166
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6506621
[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium
CID 161084269
(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
1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene
CID 138403176
(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535797
(2E,4E,6Z,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)-3-(tritritiomethyl)nona-2,4,6,8-tetraenoic acid
CID 10518761

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of 3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid (CID 85049391) is 3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for 3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid is CC(C=CC1=C(C)CC=CC1(C)C)=CC=CC(C)=CC(=O)O.
What is the InChIKey of 3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is JOMXTIGKWIVCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-9,11-14H,10H2,1-5H3,(H,21,22).
What are the key properties of 3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid?
3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 298.43 g/mol, XLogP of 5.38, 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-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 85049391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).