7-(oxiran-2-yl)octanoic acid

C10H18O3 — CID 90805841

IUPAC7-(oxiran-2-yl)octanoic acid
SMILESCC(CCCCCC(=O)O)C1CO1
InChIInChI=1S/C10H18O3/c1-8(9-7-13-9)5-3-2-4-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyADNXEDYHYNHGAK-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.06
Rot. Bonds7

About 7-(oxiran-2-yl)octanoic acid

7-(oxiran-2-yl)octanoic acid (PubChem CID 90805841) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 7-(oxiran-2-yl)octanoic acid.

Molecular Properties

Compound Name7-(oxiran-2-yl)octanoic acid
PubChem CID90805841
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name7-(oxiran-2-yl)octanoic acid
SMILESCC(CCCCCC(=O)O)C1CO1
InChIInChI=1S/C10H18O3/c1-8(9-7-13-9)5-3-2-4-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyADNXEDYHYNHGAK-UHFFFAOYSA-N
XLogP2.06
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;8-(1,3,5-trioxan-2-yl)nonanoic acid
CID 174910386
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
20-hydroxyhenicosanoic acid
CID 19591814
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
19-hydroxyicosanoic acid
CID 14535566
14-aminopentadecanoic acid
CID 87306551
15-bromohexadecanoic acid
CID 22242436

Frequently Asked Questions

What is the IUPAC name of 7-(oxiran-2-yl)octanoic acid?
The IUPAC name of 7-(oxiran-2-yl)octanoic acid (CID 90805841) is 7-(oxiran-2-yl)octanoic acid.
What is the SMILES notation for 7-(oxiran-2-yl)octanoic acid?
The canonical SMILES for 7-(oxiran-2-yl)octanoic acid is CC(CCCCCC(=O)O)C1CO1.
What is the InChIKey of 7-(oxiran-2-yl)octanoic acid?
The InChIKey is ADNXEDYHYNHGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(9-7-13-9)5-3-2-4-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 7-(oxiran-2-yl)octanoic acid?
7-(oxiran-2-yl)octanoic acid has a molecular weight of 186.25 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxiran-2-yl)octanoic acid is sourced from PubChem (CID 90805841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).