[(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C25H36O4 — CID 118086888

IUPAC[(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)[C@@H](C)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H36O4/c1-8-28-24(27)21(5)29-23(26)17-19(3)12-9-11-18(2)14-15-22-20(4)13-10-16-25(22,6)7/h9,11-12,14-15,17,21H,8,10,13,16H2,1-7H3/b12-9+,15-14+,18-11+,19-17+/t21-/m1/s1
InChIKeyZVEWUFAODBCPLV-YWULLSSBSA-N
MW400.56 g/mol
LogP6.01
Rot. Bonds8

About [(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

[(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 118086888) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name[(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID118086888
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)[C@@H](C)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H36O4/c1-8-28-24(27)21(5)29-23(26)17-19(3)12-9-11-18(2)14-15-22-20(4)13-10-16-25(22,6)7/h9,11-12,14-15,17,21H,8,10,13,16H2,1-7H3/b12-9+,15-14+,18-11+,19-17+/t21-/m1/s1
InChIKeyZVEWUFAODBCPLV-YWULLSSBSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 118086888) is [(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for [(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for [(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CCOC(=O)[C@@H](C)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of [(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is ZVEWUFAODBCPLV-YWULLSSBSA-N. The full InChI is InChI=1S/C25H36O4/c1-8-28-24(27)21(5)29-23(26)17-19(3)12-9-11-18(2)14-15-22-20(4)13-10-16-25(22,6)7/h9,11-12,14-15,17,21H,8,10,13,16H2,1-7H3/b12-9+,15-14+,18-11+,19-17+/t21-/m1/s1.
What are the key properties of [(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
[(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 400.56 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-ethoxy-1-oxopropan-2-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 118086888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).