methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C21H30O3 — CID 11174913

IUPACmethyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C21H30O3/c1-15(8-7-9-16(2)14-20(23)24-6)10-11-18-17(3)19(22)12-13-21(18,4)5/h7-11,14,19,22H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14+
InChIKeyRLAYPMFOLMBAIN-XPSLGPGOSA-N
MW330.47 g/mol
LogP4.66
Rot. Bonds5

About methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 11174913) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID11174913
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C21H30O3/c1-15(8-7-9-16(2)14-20(23)24-6)10-11-18-17(3)19(22)12-13-21(18,4)5/h7-11,14,19,22H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14+
InChIKeyRLAYPMFOLMBAIN-XPSLGPGOSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 11174913) is methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O)CCC1(C)C.
What is the InChIKey of methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is RLAYPMFOLMBAIN-XPSLGPGOSA-N. The full InChI is InChI=1S/C21H30O3/c1-15(8-7-9-16(2)14-20(23)24-6)10-11-18-17(3)19(22)12-13-21(18,4)5/h7-11,14,19,22H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14+.
What are the key properties of methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 330.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 11174913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).