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

C22H32O3 — CID 15516664

IUPAC2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COCC(=O)O)C(C)(C)CCC1
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)/b9-6+,12-11+,17-8+,18-13+
InChIKeyPFUJTHLHKJKJBP-APPAOJDWSA-N
MW344.50 g/mol
LogP5.62
Rot. Bonds8

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

2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid (PubChem CID 15516664) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid.

Molecular Properties

Compound Name2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid
PubChem CID15516664
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COCC(=O)O)C(C)(C)CCC1
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)/b9-6+,12-11+,17-8+,18-13+
InChIKeyPFUJTHLHKJKJBP-APPAOJDWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid?
The IUPAC name of 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid (CID 15516664) is 2-[(2E,4E,6E,8E)-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-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid?
The canonical SMILES for 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COCC(=O)O)C(C)(C)CCC1.
What is the InChIKey of 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid?
The InChIKey is PFUJTHLHKJKJBP-APPAOJDWSA-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)/b9-6+,12-11+,17-8+,18-13+.
What are the key properties of 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid?
2-[(2E,4E,6E,8E)-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-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid is sourced from PubChem (CID 15516664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).