1-(6-oxooxan-2-yl)undecyl acetate

C18H32O4 — CID 13129261

IUPAC1-(6-oxooxan-2-yl)undecyl acetate
SMILESCCCCCCCCCCC(OC(C)=O)C1CCCC(=O)O1
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3
InChIKeySPOXUSGCKOQPRB-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.54
Rot. Bonds11

About 1-(6-oxooxan-2-yl)undecyl acetate

1-(6-oxooxan-2-yl)undecyl acetate (PubChem CID 13129261) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-(6-oxooxan-2-yl)undecyl acetate.

Molecular Properties

Compound Name1-(6-oxooxan-2-yl)undecyl acetate
PubChem CID13129261
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-(6-oxooxan-2-yl)undecyl acetate
SMILESCCCCCCCCCCC(OC(C)=O)C1CCCC(=O)O1
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3
InChIKeySPOXUSGCKOQPRB-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxooxan-2-yl)undecyl acetate?
The IUPAC name of 1-(6-oxooxan-2-yl)undecyl acetate (CID 13129261) is 1-(6-oxooxan-2-yl)undecyl acetate.
What is the SMILES notation for 1-(6-oxooxan-2-yl)undecyl acetate?
The canonical SMILES for 1-(6-oxooxan-2-yl)undecyl acetate is CCCCCCCCCCC(OC(C)=O)C1CCCC(=O)O1.
What is the InChIKey of 1-(6-oxooxan-2-yl)undecyl acetate?
The InChIKey is SPOXUSGCKOQPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3.
What are the key properties of 1-(6-oxooxan-2-yl)undecyl acetate?
1-(6-oxooxan-2-yl)undecyl acetate has a molecular weight of 312.45 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxooxan-2-yl)undecyl acetate is sourced from PubChem (CID 13129261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).