(1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate

C26H40O4 — CID 123394655

IUPAC(1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate
SMILESCCOC(=O)C(C)OC(=O)C=C(C)C=CC=C(C)CC(C)C1=C(C)CCCC1(C)C
InChIInChI=1S/C26H40O4/c1-9-29-25(28)22(6)30-23(27)17-19(3)13-10-12-18(2)16-21(5)24-20(4)14-11-15-26(24,7)8/h10,12-13,17,21-22H,9,11,14-16H2,1-8H3
InChIKeyMQVKIDLHPLNRPH-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.48
Rot. Bonds9

About (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate

(1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate (PubChem CID 123394655) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate
PubChem CID123394655
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate
SMILESCCOC(=O)C(C)OC(=O)C=C(C)C=CC=C(C)CC(C)C1=C(C)CCCC1(C)C
InChIInChI=1S/C26H40O4/c1-9-29-25(28)22(6)30-23(27)17-19(3)13-10-12-18(2)16-21(5)24-20(4)14-11-15-26(24,7)8/h10,12-13,17,21-22H,9,11,14-16H2,1-8H3
InChIKeyMQVKIDLHPLNRPH-UHFFFAOYSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate (CID 123394655) is (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate is CCOC(=O)C(C)OC(=O)C=C(C)C=CC=C(C)CC(C)C1=C(C)CCCC1(C)C.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate?
The InChIKey is MQVKIDLHPLNRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-9-29-25(28)22(6)30-23(27)17-19(3)13-10-12-18(2)16-21(5)24-20(4)14-11-15-26(24,7)8/h10,12-13,17,21-22H,9,11,14-16H2,1-8H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate?
(1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate has a molecular weight of 416.60 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate is sourced from PubChem (CID 123394655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).