methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate

C29H37NO4 — CID 53362669

IUPACmethyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C29H37NO4/c1-21(12-17-26-23(3)11-8-18-29(26,4)5)9-7-10-22(2)19-27(31)30-24-13-15-25(16-14-24)34-20-28(32)33-6/h7,9-10,12-17,19H,8,11,18,20H2,1-6H3,(H,30,31)/b10-7+,17-12+,21-9+,22-19+
InChIKeyYFPUNJFXZBNQQH-COGSUIBOSA-N
MW463.62 g/mol
LogP6.71
Rot. Bonds9

About methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate

methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate (PubChem CID 53362669) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate
PubChem CID53362669
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Namemethyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C29H37NO4/c1-21(12-17-26-23(3)11-8-18-29(26,4)5)9-7-10-22(2)19-27(31)30-24-13-15-25(16-14-24)34-20-28(32)33-6/h7,9-10,12-17,19H,8,11,18,20H2,1-6H3,(H,30,31)/b10-7+,17-12+,21-9+,22-19+
InChIKeyYFPUNJFXZBNQQH-COGSUIBOSA-N
XLogP6.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate (CID 53362669) is methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1.
What is the InChIKey of methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate?
The InChIKey is YFPUNJFXZBNQQH-COGSUIBOSA-N. The full InChI is InChI=1S/C29H37NO4/c1-21(12-17-26-23(3)11-8-18-29(26,4)5)9-7-10-22(2)19-27(31)30-24-13-15-25(16-14-24)34-20-28(32)33-6/h7,9-10,12-17,19H,8,11,18,20H2,1-6H3,(H,30,31)/b10-7+,17-12+,21-9+,22-19+.
What are the key properties of methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate?
methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate has a molecular weight of 463.62 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]acetate is sourced from PubChem (CID 53362669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).