2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane

C15H28O3 — CID 123541043

IUPAC2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane
SMILESC=CCCCC(C)(CCOC(C)C)OCC1CO1
InChIInChI=1S/C15H28O3/c1-5-6-7-8-15(4,9-10-16-13(2)3)18-12-14-11-17-14/h5,13-14H,1,6-12H2,2-4H3
InChIKeyPNQRVECPEPORPI-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.33
Rot. Bonds11

About 2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane

2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane (PubChem CID 123541043) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane.

Molecular Properties

Compound Name2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane
PubChem CID123541043
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane
SMILESC=CCCCC(C)(CCOC(C)C)OCC1CO1
InChIInChI=1S/C15H28O3/c1-5-6-7-8-15(4,9-10-16-13(2)3)18-12-14-11-17-14/h5,13-14H,1,6-12H2,2-4H3
InChIKeyPNQRVECPEPORPI-UHFFFAOYSA-N
XLogP3.33
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane?
The IUPAC name of 2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane (CID 123541043) is 2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane.
What is the SMILES notation for 2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane?
The canonical SMILES for 2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane is C=CCCCC(C)(CCOC(C)C)OCC1CO1.
What is the InChIKey of 2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane?
The InChIKey is PNQRVECPEPORPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-5-6-7-8-15(4,9-10-16-13(2)3)18-12-14-11-17-14/h5,13-14H,1,6-12H2,2-4H3.
What are the key properties of 2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane?
2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane has a molecular weight of 256.39 g/mol, XLogP of 3.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1-propan-2-yloxyoct-7-en-3-yl)oxymethyl]oxirane is sourced from PubChem (CID 123541043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).