2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane

C20H32O2 — CID 174677377

IUPAC2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
SMILESCCC=C1C=CC=C(OCC2CO2)C1CCCCCCCC
InChIInChI=1S/C20H32O2/c1-3-5-6-7-8-9-13-19-17(11-4-2)12-10-14-20(19)22-16-18-15-21-18/h10-12,14,18-19H,3-9,13,15-16H2,1-2H3
InChIKeyIUMXDPDBVJKXGQ-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.56
Rot. Bonds11

About 2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane

2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane (PubChem CID 174677377) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane.

Molecular Properties

Compound Name2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
PubChem CID174677377
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
SMILESCCC=C1C=CC=C(OCC2CO2)C1CCCCCCCC
InChIInChI=1S/C20H32O2/c1-3-5-6-7-8-9-13-19-17(11-4-2)12-10-14-20(19)22-16-18-15-21-18/h10-12,14,18-19H,3-9,13,15-16H2,1-2H3
InChIKeyIUMXDPDBVJKXGQ-UHFFFAOYSA-N
XLogP5.56
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
The IUPAC name of 2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane (CID 174677377) is 2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane.
What is the SMILES notation for 2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
The canonical SMILES for 2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane is CCC=C1C=CC=C(OCC2CO2)C1CCCCCCCC.
What is the InChIKey of 2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
The InChIKey is IUMXDPDBVJKXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-5-6-7-8-9-13-19-17(11-4-2)12-10-14-20(19)22-16-18-15-21-18/h10-12,14,18-19H,3-9,13,15-16H2,1-2H3.
What are the key properties of 2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane has a molecular weight of 304.47 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-octyl-5-propylidenecyclohexa-1,3-dien-1-yl)oxymethyl]oxirane is sourced from PubChem (CID 174677377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).