6-(1,3-dioxolan-2-yl)hexanoic acid

C9H16O4 — CID 70069321

IUPAC6-(1,3-dioxolan-2-yl)hexanoic acid
SMILESO=C(O)CCCCCC1OCCO1
InChIInChI=1S/C9H16O4/c10-8(11)4-2-1-3-5-9-12-6-7-13-9/h9H,1-7H2,(H,10,11)
InChIKeyICJCKVXNUUGQFD-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.39
Rot. Bonds6

About 6-(1,3-dioxolan-2-yl)hexanoic acid

6-(1,3-dioxolan-2-yl)hexanoic acid (PubChem CID 70069321) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 6-(1,3-dioxolan-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,3-dioxolan-2-yl)hexanoic acid
PubChem CID70069321
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name6-(1,3-dioxolan-2-yl)hexanoic acid
SMILESO=C(O)CCCCCC1OCCO1
InChIInChI=1S/C9H16O4/c10-8(11)4-2-1-3-5-9-12-6-7-13-9/h9H,1-7H2,(H,10,11)
InChIKeyICJCKVXNUUGQFD-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.39
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 6-(1,3-dioxolan-2-yl)hexanoic acid?
The IUPAC name of 6-(1,3-dioxolan-2-yl)hexanoic acid (CID 70069321) is 6-(1,3-dioxolan-2-yl)hexanoic acid.
What is the SMILES notation for 6-(1,3-dioxolan-2-yl)hexanoic acid?
The canonical SMILES for 6-(1,3-dioxolan-2-yl)hexanoic acid is O=C(O)CCCCCC1OCCO1.
What is the InChIKey of 6-(1,3-dioxolan-2-yl)hexanoic acid?
The InChIKey is ICJCKVXNUUGQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c10-8(11)4-2-1-3-5-9-12-6-7-13-9/h9H,1-7H2,(H,10,11).
What are the key properties of 6-(1,3-dioxolan-2-yl)hexanoic acid?
6-(1,3-dioxolan-2-yl)hexanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxolan-2-yl)hexanoic acid is sourced from PubChem (CID 70069321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).