1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one

C24H44O2 — CID 151167904

IUPAC1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1(CC)C(CCCCCCCC)OC1CCCCCCCC
InChIInChI=1S/C24H44O2/c1-5-9-11-13-15-17-19-22-24(8-4,21(25)7-3)23(26-22)20-18-16-14-12-10-6-2/h7,22-23H,3,5-6,8-20H2,1-2,4H3
InChIKeyNBQQXSICBQSEIQ-UHFFFAOYSA-N
MW364.61 g/mol
LogP7.41
Rot. Bonds17

About 1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one

1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one (PubChem CID 151167904) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is 1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one
PubChem CID151167904
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1(CC)C(CCCCCCCC)OC1CCCCCCCC
InChIInChI=1S/C24H44O2/c1-5-9-11-13-15-17-19-22-24(8-4,21(25)7-3)23(26-22)20-18-16-14-12-10-6-2/h7,22-23H,3,5-6,8-20H2,1-2,4H3
InChIKeyNBQQXSICBQSEIQ-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-Acetyl-2-ethenylpentadecyl) acetate
CID 88081616
7-[[2-Ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione
CID 89397870
7-[[6-Oxo-2,2-bis(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione
CID 89397899
5-(3-Butyloxetan-3-yl)pent-1-en-3-one
CID 89956658
6-(3-Ethyloxetan-3-yl)-4-methylhex-1-en-3-one
CID 173499137
3-Ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one
CID 46179924
(3S)-3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one
CID 101500729
(2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one
CID 102053347

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one (CID 151167904) is 1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one is C=CC(=O)C1(CC)C(CCCCCCCC)OC1CCCCCCCC.
What is the InChIKey of 1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one?
The InChIKey is NBQQXSICBQSEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2/c1-5-9-11-13-15-17-19-22-24(8-4,21(25)7-3)23(26-22)20-18-16-14-12-10-6-2/h7,22-23H,3,5-6,8-20H2,1-2,4H3.
What are the key properties of 1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one?
1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one has a molecular weight of 364.61 g/mol, XLogP of 7.41, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 151167904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).