acetic acid;oct-1-en-3-ol

C10H20O3 — CID 71360267

IUPACacetic acid;oct-1-en-3-ol
SMILESC=CC(O)CCCCC.CC(=O)O
InChIInChI=1S/C8H16O.C2H4O2/c1-3-5-6-7-8(9)4-2;1-2(3)4/h4,8-9H,2-3,5-7H2,1H3;1H3,(H,3,4)
InChIKeyAQFJTEXFXXYPBS-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.20
Rot. Bonds5

About acetic acid;oct-1-en-3-ol

acetic acid;oct-1-en-3-ol (PubChem CID 71360267) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is acetic acid;oct-1-en-3-ol.

Molecular Properties

Compound Nameacetic acid;oct-1-en-3-ol
PubChem CID71360267
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nameacetic acid;oct-1-en-3-ol
SMILESC=CC(O)CCCCC.CC(=O)O
InChIInChI=1S/C8H16O.C2H4O2/c1-3-5-6-7-8(9)4-2;1-2(3)4/h4,8-9H,2-3,5-7H2,1H3;1H3,(H,3,4)
InChIKeyAQFJTEXFXXYPBS-UHFFFAOYSA-N
XLogP2.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;oct-1-en-3-ol?
The IUPAC name of acetic acid;oct-1-en-3-ol (CID 71360267) is acetic acid;oct-1-en-3-ol.
What is the SMILES notation for acetic acid;oct-1-en-3-ol?
The canonical SMILES for acetic acid;oct-1-en-3-ol is C=CC(O)CCCCC.CC(=O)O.
What is the InChIKey of acetic acid;oct-1-en-3-ol?
The InChIKey is AQFJTEXFXXYPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C2H4O2/c1-3-5-6-7-8(9)4-2;1-2(3)4/h4,8-9H,2-3,5-7H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;oct-1-en-3-ol?
acetic acid;oct-1-en-3-ol has a molecular weight of 188.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;oct-1-en-3-ol is sourced from PubChem (CID 71360267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).