(2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid

C18H20O3 — CID 173419509

IUPAC(2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid
SMILESCC(C=CC1=CC2CC1CC2=O)=CC=C/C(C)=C/C(=O)O
InChIInChI=1S/C18H20O3/c1-12(4-3-5-13(2)8-18(20)21)6-7-14-9-16-10-15(14)11-17(16)19/h3-9,15-16H,10-11H2,1-2H3,(H,20,21)/b5-3?,7-6?,12-4?,13-8+
InChIKeyJBDVQTRYTOEIDI-CROLADHVSA-N
MW284.36 g/mol
LogP3.61
Rot. Bonds5

About (2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid

(2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid (PubChem CID 173419509) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid
PubChem CID173419509
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid
SMILESCC(C=CC1=CC2CC1CC2=O)=CC=C/C(C)=C/C(=O)O
InChIInChI=1S/C18H20O3/c1-12(4-3-5-13(2)8-18(20)21)6-7-14-9-16-10-15(14)11-17(16)19/h3-9,15-16H,10-11H2,1-2H3,(H,20,21)/b5-3?,7-6?,12-4?,13-8+
InChIKeyJBDVQTRYTOEIDI-CROLADHVSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(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-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid
CID 54291992
(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
(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6506621
3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid
CID 85049391
(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,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 91491909
(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;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6Z,8E)-9-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 11406304

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid (CID 173419509) is (2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid is CC(C=CC1=CC2CC1CC2=O)=CC=C/C(C)=C/C(=O)O.
What is the InChIKey of (2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is JBDVQTRYTOEIDI-CROLADHVSA-N. The full InChI is InChI=1S/C18H20O3/c1-12(4-3-5-13(2)8-18(20)21)6-7-14-9-16-10-15(14)11-17(16)19/h3-9,15-16H,10-11H2,1-2H3,(H,20,21)/b5-3?,7-6?,12-4?,13-8+.
What are the key properties of (2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid?
(2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 173419509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).