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

C29H36O5 — CID 56640675

IUPAC[2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate
SMILESCC1=C(/C=C/C(C)=C\C=C\C(C)=C/COC(=O)COC(=O)c2ccccc2O)C(C)(C)CCC1
InChIInChI=1S/C29H36O5/c1-21(15-16-25-23(3)12-9-18-29(25,4)5)10-8-11-22(2)17-19-33-27(31)20-34-28(32)24-13-6-7-14-26(24)30/h6-8,10-11,13-17,30H,9,12,18-20H2,1-5H3/b11-8+,16-15+,21-10-,22-17-
InChIKeySELPSYVYFAVYMK-KQQMWOSUSA-N
MW464.60 g/mol
LogP6.62
Rot. Bonds9

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

[2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 56640675) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is [2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate
PubChem CID56640675
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name[2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate
SMILESCC1=C(/C=C/C(C)=C\C=C\C(C)=C/COC(=O)COC(=O)c2ccccc2O)C(C)(C)CCC1
InChIInChI=1S/C29H36O5/c1-21(15-16-25-23(3)12-9-18-29(25,4)5)10-8-11-22(2)17-19-33-27(31)20-34-28(32)24-13-6-7-14-26(24)30/h6-8,10-11,13-17,30H,9,12,18-20H2,1-5H3/b11-8+,16-15+,21-10-,22-17-
InChIKeySELPSYVYFAVYMK-KQQMWOSUSA-N
XLogP6.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate (CID 56640675) is [2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate is CC1=C(/C=C/C(C)=C\C=C\C(C)=C/COC(=O)COC(=O)c2ccccc2O)C(C)(C)CCC1.
What is the InChIKey of [2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is SELPSYVYFAVYMK-KQQMWOSUSA-N. The full InChI is InChI=1S/C29H36O5/c1-21(15-16-25-23(3)12-9-18-29(25,4)5)10-8-11-22(2)17-19-33-27(31)20-34-28(32)24-13-6-7-14-26(24)30/h6-8,10-11,13-17,30H,9,12,18-20H2,1-5H3/b11-8+,16-15+,21-10-,22-17-.
What are the key properties of [2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate?
[2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 464.60 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 56640675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).