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

C8H16O3 — CID 71388333

IUPACacetic acid;hex-1-en-3-ol
SMILESC=CC(O)CCC.CC(=O)O
InChIInChI=1S/C6H12O.C2H4O2/c1-3-5-6(7)4-2;1-2(3)4/h4,6-7H,2-3,5H2,1H3;1H3,(H,3,4)
InChIKeyJBDJMRDUPDPDRW-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.42
Rot. Bonds3

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

acetic acid;hex-1-en-3-ol (PubChem CID 71388333) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is acetic acid;hex-1-en-3-ol.

Molecular Properties

Compound Nameacetic acid;hex-1-en-3-ol
PubChem CID71388333
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Nameacetic acid;hex-1-en-3-ol
SMILESC=CC(O)CCC.CC(=O)O
InChIInChI=1S/C6H12O.C2H4O2/c1-3-5-6(7)4-2;1-2(3)4/h4,6-7H,2-3,5H2,1H3;1H3,(H,3,4)
InChIKeyJBDJMRDUPDPDRW-UHFFFAOYSA-N
XLogP1.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;hex-1-en-3-ol?
The IUPAC name of acetic acid;hex-1-en-3-ol (CID 71388333) is acetic acid;hex-1-en-3-ol.
What is the SMILES notation for acetic acid;hex-1-en-3-ol?
The canonical SMILES for acetic acid;hex-1-en-3-ol is C=CC(O)CCC.CC(=O)O.
What is the InChIKey of acetic acid;hex-1-en-3-ol?
The InChIKey is JBDJMRDUPDPDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C2H4O2/c1-3-5-6(7)4-2;1-2(3)4/h4,6-7H,2-3,5H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;hex-1-en-3-ol?
acetic acid;hex-1-en-3-ol has a molecular weight of 160.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;hex-1-en-3-ol is sourced from PubChem (CID 71388333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).