1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane

C12H20O4 — CID 142377159

IUPAC1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane
SMILESC.CC(OC=O)OCCOC1=CCCC=C1
InChIInChI=1S/C11H16O4.CH4/c1-10(15-9-12)13-7-8-14-11-5-3-2-4-6-11;/h3,5-6,9-10H,2,4,7-8H2,1H3;1H4
InChIKeyYFDBGBVHSTXTNR-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.41
Rot. Bonds7

About 1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane

1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane (PubChem CID 142377159) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane.

Molecular Properties

Compound Name1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane
PubChem CID142377159
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane
SMILESC.CC(OC=O)OCCOC1=CCCC=C1
InChIInChI=1S/C11H16O4.CH4/c1-10(15-9-12)13-7-8-14-11-5-3-2-4-6-11;/h3,5-6,9-10H,2,4,7-8H2,1H3;1H4
InChIKeyYFDBGBVHSTXTNR-UHFFFAOYSA-N
XLogP2.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane?
The IUPAC name of 1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane (CID 142377159) is 1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane.
What is the SMILES notation for 1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane?
The canonical SMILES for 1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane is C.CC(OC=O)OCCOC1=CCCC=C1.
What is the InChIKey of 1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane?
The InChIKey is YFDBGBVHSTXTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.CH4/c1-10(15-9-12)13-7-8-14-11-5-3-2-4-6-11;/h3,5-6,9-10H,2,4,7-8H2,1H3;1H4.
What are the key properties of 1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane?
1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane has a molecular weight of 228.29 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexa-1,5-dien-1-yloxyethoxy)ethyl formate;methane is sourced from PubChem (CID 142377159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).