ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate

C20H34O4 — CID 118486783

IUPACethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate
SMILESCCOCO[C@H](CC)C1=CC=CC(C)(CC)C1CCC(=O)OCC
InChIInChI=1S/C20H34O4/c1-6-18(24-15-22-8-3)16-11-10-14-20(5,7-2)17(16)12-13-19(21)23-9-4/h10-11,14,17-18H,6-9,12-13,15H2,1-5H3/t17?,18-,20?/m1/s1
InChIKeyBQYQBWBQBWZNNR-QPIRBTGLSA-N
MW338.49 g/mol
LogP4.65
Rot. Bonds11

About ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate

ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate (PubChem CID 118486783) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate
PubChem CID118486783
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Nameethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate
SMILESCCOCO[C@H](CC)C1=CC=CC(C)(CC)C1CCC(=O)OCC
InChIInChI=1S/C20H34O4/c1-6-18(24-15-22-8-3)16-11-10-14-20(5,7-2)17(16)12-13-19(21)23-9-4/h10-11,14,17-18H,6-9,12-13,15H2,1-5H3/t17?,18-,20?/m1/s1
InChIKeyBQYQBWBQBWZNNR-QPIRBTGLSA-N
XLogP4.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate (CID 118486783) is ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate is CCOCO[C@H](CC)C1=CC=CC(C)(CC)C1CCC(=O)OCC.
What is the InChIKey of ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate?
The InChIKey is BQYQBWBQBWZNNR-QPIRBTGLSA-N. The full InChI is InChI=1S/C20H34O4/c1-6-18(24-15-22-8-3)16-11-10-14-20(5,7-2)17(16)12-13-19(21)23-9-4/h10-11,14,17-18H,6-9,12-13,15H2,1-5H3/t17?,18-,20?/m1/s1.
What are the key properties of ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate?
ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate has a molecular weight of 338.49 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(1R)-1-(ethoxymethoxy)propyl]-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]propanoate is sourced from PubChem (CID 118486783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).