oxepan-2-one;1-undecoxyundecane

C28H56O3 — CID 174792419

IUPACoxepan-2-one;1-undecoxyundecane
SMILESCCCCCCCCCCCOCCCCCCCCCCC.O=C1CCCCCO1
InChIInChI=1S/C22H46O.C6H10O2/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;7-6-4-2-1-3-5-8-6/h3-22H2,1-2H3;1-5H2
InChIKeyGLSQZPMTIDJTSQ-UHFFFAOYSA-N
MW440.75 g/mol
LogP9.17
Rot. Bonds20

About oxepan-2-one;1-undecoxyundecane

oxepan-2-one;1-undecoxyundecane (PubChem CID 174792419) has the molecular formula C28H56O3 and a molecular weight of 440.75 g/mol. Its IUPAC name is oxepan-2-one;1-undecoxyundecane.

Molecular Properties

Compound Nameoxepan-2-one;1-undecoxyundecane
PubChem CID174792419
Molecular FormulaC28H56O3
Molecular Weight440.75 g/mol
Exact Mass440.42
IUPAC Nameoxepan-2-one;1-undecoxyundecane
SMILESCCCCCCCCCCCOCCCCCCCCCCC.O=C1CCCCCO1
InChIInChI=1S/C22H46O.C6H10O2/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;7-6-4-2-1-3-5-8-6/h3-22H2,1-2H3;1-5H2
InChIKeyGLSQZPMTIDJTSQ-UHFFFAOYSA-N
XLogP9.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1,8-dioxacyclopentadecane-2,7-dione
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4-nonadecyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
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4-pentadecyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326453
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one
CID 174892658
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CID 173274127

Frequently Asked Questions

What is the IUPAC name of oxepan-2-one;1-undecoxyundecane?
The IUPAC name of oxepan-2-one;1-undecoxyundecane (CID 174792419) is oxepan-2-one;1-undecoxyundecane.
What is the SMILES notation for oxepan-2-one;1-undecoxyundecane?
The canonical SMILES for oxepan-2-one;1-undecoxyundecane is CCCCCCCCCCCOCCCCCCCCCCC.O=C1CCCCCO1.
What is the InChIKey of oxepan-2-one;1-undecoxyundecane?
The InChIKey is GLSQZPMTIDJTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O.C6H10O2/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;7-6-4-2-1-3-5-8-6/h3-22H2,1-2H3;1-5H2.
What are the key properties of oxepan-2-one;1-undecoxyundecane?
oxepan-2-one;1-undecoxyundecane has a molecular weight of 440.75 g/mol, XLogP of 9.17, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxepan-2-one;1-undecoxyundecane is sourced from PubChem (CID 174792419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).