ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate

C25H40O6 — CID 10873795

IUPACethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate
SMILESC=C/C=C/[C@@H](OCOCCOC)[C@@H]1CCC(C)=C(C(O)CC(=C)C(=O)OCC)C1(C)C
InChIInChI=1S/C25H40O6/c1-8-10-11-22(31-17-29-15-14-28-7)20-13-12-18(3)23(25(20,5)6)21(26)16-19(4)24(27)30-9-2/h8,10-11,20-22,26H,1,4,9,12-17H2,2-3,5-7H3/b11-10+/t20-,21?,22+/m0/s1
InChIKeyNXPLTSNPNZPRDV-LIYSAXMKSA-N
MW436.59 g/mol
LogP4.36
Rot. Bonds14

About ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate

ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate (PubChem CID 10873795) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate
PubChem CID10873795
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Nameethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate
SMILESC=C/C=C/[C@@H](OCOCCOC)[C@@H]1CCC(C)=C(C(O)CC(=C)C(=O)OCC)C1(C)C
InChIInChI=1S/C25H40O6/c1-8-10-11-22(31-17-29-15-14-28-7)20-13-12-18(3)23(25(20,5)6)21(26)16-19(4)24(27)30-9-2/h8,10-11,20-22,26H,1,4,9,12-17H2,2-3,5-7H3/b11-10+/t20-,21?,22+/m0/s1
InChIKeyNXPLTSNPNZPRDV-LIYSAXMKSA-N
XLogP4.36
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate?
The IUPAC name of ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate (CID 10873795) is ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate is C=C/C=C/[C@@H](OCOCCOC)[C@@H]1CCC(C)=C(C(O)CC(=C)C(=O)OCC)C1(C)C.
What is the InChIKey of ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate?
The InChIKey is NXPLTSNPNZPRDV-LIYSAXMKSA-N. The full InChI is InChI=1S/C25H40O6/c1-8-10-11-22(31-17-29-15-14-28-7)20-13-12-18(3)23(25(20,5)6)21(26)16-19(4)24(27)30-9-2/h8,10-11,20-22,26H,1,4,9,12-17H2,2-3,5-7H3/b11-10+/t20-,21?,22+/m0/s1.
What are the key properties of ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate?
ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate has a molecular weight of 436.59 g/mol, XLogP of 4.36, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate is sourced from PubChem (CID 10873795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).