2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid

C22H32O3 — CID 73197189

IUPAC2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCOCC(=O)O
InChIInChI=1S/C22H32O3/c1-17(8-6-9-18(2)13-15-25-16-21(23)24)11-12-20-19(3)10-7-14-22(20,4)5/h6,8-9,11-13H,7,10,14-16H2,1-5H3,(H,23,24)
InChIKeyPFUJTHLHKJKJBP-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.62
Rot. Bonds8

About 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid

2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid (PubChem CID 73197189) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid
PubChem CID73197189
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCOCC(=O)O
InChIInChI=1S/C22H32O3/c1-17(8-6-9-18(2)13-15-25-16-21(23)24)11-12-20-19(3)10-7-14-22(20,4)5/h6,8-9,11-13H,7,10,14-16H2,1-5H3,(H,23,24)
InChIKeyPFUJTHLHKJKJBP-UHFFFAOYSA-N
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid with MolForge

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Related Compounds

Retinol, acetate
CID 638034
Zuretinol Acetate
CID 10245972
Retinyl propionate
CID 6394572
Retinol, 15-acetate, 13-cis-
CID 10359171
Ethyl retinoate
CID 6505370
Gildeuretinol Acetate
CID 126843217
2-(2-methoxyethoxy)ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 44264672
Acetic acid [3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester
CID 5057
RetinylPropionate-d3
CID 94336
[(2E,4Z,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 71587102
13-cis-RetinoicAcidEthylEster
CID 134471
9-cis,13-cis-Retinol 15-Acetate
CID 5353925

Frequently Asked Questions

What is the IUPAC name of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid?
The IUPAC name of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid (CID 73197189) is 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid.
What is the SMILES notation for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid?
The canonical SMILES for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCOCC(=O)O.
What is the InChIKey of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid?
The InChIKey is PFUJTHLHKJKJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-17(8-6-9-18(2)13-15-25-16-21(23)24)11-12-20-19(3)10-7-14-22(20,4)5/h6,8-9,11-13H,7,10,14-16H2,1-5H3,(H,23,24).
What are the key properties of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid?
2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid has a molecular weight of 344.50 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid is sourced from PubChem (CID 73197189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).