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

C26H37NaO4 — CID 102244750

IUPACsodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CCCCC(=O)[O-])C(C)(C)CCC1.[Na+]
InChIInChI=1S/C26H38O4.Na/c1-20(15-16-23-22(3)12-9-18-26(23,4)5)10-8-11-21(2)17-19-30-25(29)14-7-6-13-24(27)28;/h8,10-11,15-17H,6-7,9,12-14,18-19H2,1-5H3,(H,27,28);/q;+1/p-1/b11-8+,16-15+,20-10+,21-17+;
InChIKeyIFDVAKRUVKBEHL-ZTHWYCKKSA-M
MW436.57 g/mol
LogP2.38
Rot. Bonds11

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

sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate (PubChem CID 102244750) has the molecular formula C26H37NaO4 and a molecular weight of 436.57 g/mol. Its IUPAC name is sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate.

Molecular Properties

Compound Namesodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate
PubChem CID102244750
Molecular FormulaC26H37NaO4
Molecular Weight436.57 g/mol
Exact Mass436.26
IUPAC Namesodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CCCCC(=O)[O-])C(C)(C)CCC1.[Na+]
InChIInChI=1S/C26H38O4.Na/c1-20(15-16-23-22(3)12-9-18-26(23,4)5)10-8-11-21(2)17-19-30-25(29)14-7-6-13-24(27)28;/h8,10-11,15-17H,6-7,9,12-14,18-19H2,1-5H3,(H,27,28);/q;+1/p-1/b11-8+,16-15+,20-10+,21-17+;
InChIKeyIFDVAKRUVKBEHL-ZTHWYCKKSA-M
XLogP2.38
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexanoate
CID 5352716
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] tetradecanoate
CID 10051544
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate
CID 11678860
4-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-4-oxobutanoic acid
CID 23288992
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate
CID 165274639
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate
CID 102244748
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 165296204
[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate
CID 20839442
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (8Z,11Z)-octadeca-8,11-dienoate
CID 102425699

Frequently Asked Questions

What is the IUPAC name of sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate?
The IUPAC name of sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate (CID 102244750) is sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate.
What is the SMILES notation for sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate?
The canonical SMILES for sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CCCCC(=O)[O-])C(C)(C)CCC1.[Na+].
What is the InChIKey of sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate?
The InChIKey is IFDVAKRUVKBEHL-ZTHWYCKKSA-M. The full InChI is InChI=1S/C26H38O4.Na/c1-20(15-16-23-22(3)12-9-18-26(23,4)5)10-8-11-21(2)17-19-30-25(29)14-7-6-13-24(27)28;/h8,10-11,15-17H,6-7,9,12-14,18-19H2,1-5H3,(H,27,28);/q;+1/p-1/b11-8+,16-15+,20-10+,21-17+;.
What are the key properties of sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate?
sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate has a molecular weight of 436.57 g/mol, XLogP of 2.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate is sourced from PubChem (CID 102244750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).