11-(1,1-dioxothian-4-yl)undecanoic acid

C16H30O4S — CID 164916268

IUPAC11-(1,1-dioxothian-4-yl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C16H30O4S/c17-16(18)10-8-6-4-2-1-3-5-7-9-15-11-13-21(19,20)14-12-15/h15H,1-14H2,(H,17,18)
InChIKeyVNPHBZAZGNNUPA-UHFFFAOYSA-N
MW318.48 g/mol
LogP3.80
Rot. Bonds11

About 11-(1,1-dioxothian-4-yl)undecanoic acid

11-(1,1-dioxothian-4-yl)undecanoic acid (PubChem CID 164916268) has the molecular formula C16H30O4S and a molecular weight of 318.48 g/mol. Its IUPAC name is 11-(1,1-dioxothian-4-yl)undecanoic acid.

Molecular Properties

Compound Name11-(1,1-dioxothian-4-yl)undecanoic acid
PubChem CID164916268
Molecular FormulaC16H30O4S
Molecular Weight318.48 g/mol
Exact Mass318.19
IUPAC Name11-(1,1-dioxothian-4-yl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C16H30O4S/c17-16(18)10-8-6-4-2-1-3-5-7-9-15-11-13-21(19,20)14-12-15/h15H,1-14H2,(H,17,18)
InChIKeyVNPHBZAZGNNUPA-UHFFFAOYSA-N
XLogP3.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 11-(1,1-dioxothian-4-yl)undecanoic acid?
The IUPAC name of 11-(1,1-dioxothian-4-yl)undecanoic acid (CID 164916268) is 11-(1,1-dioxothian-4-yl)undecanoic acid.
What is the SMILES notation for 11-(1,1-dioxothian-4-yl)undecanoic acid?
The canonical SMILES for 11-(1,1-dioxothian-4-yl)undecanoic acid is O=C(O)CCCCCCCCCCC1CCS(=O)(=O)CC1.
What is the InChIKey of 11-(1,1-dioxothian-4-yl)undecanoic acid?
The InChIKey is VNPHBZAZGNNUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S/c17-16(18)10-8-6-4-2-1-3-5-7-9-15-11-13-21(19,20)14-12-15/h15H,1-14H2,(H,17,18).
What are the key properties of 11-(1,1-dioxothian-4-yl)undecanoic acid?
11-(1,1-dioxothian-4-yl)undecanoic acid has a molecular weight of 318.48 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,1-dioxothian-4-yl)undecanoic acid is sourced from PubChem (CID 164916268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).