acetic acid;acetyl hex-5-enoate

C10H16O5 — CID 174849963

IUPACacetic acid;acetyl hex-5-enoate
SMILESC=CCCCC(=O)OC(C)=O.CC(=O)O
InChIInChI=1S/C8H12O3.C2H4O2/c1-3-4-5-6-8(10)11-7(2)9;1-2(3)4/h3H,1,4-6H2,2H3;1H3,(H,3,4)
InChIKeyRQHSILXFZIQKNC-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.52
Rot. Bonds4

About acetic acid;acetyl hex-5-enoate

acetic acid;acetyl hex-5-enoate (PubChem CID 174849963) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is acetic acid;acetyl hex-5-enoate.

Molecular Properties

Compound Nameacetic acid;acetyl hex-5-enoate
PubChem CID174849963
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameacetic acid;acetyl hex-5-enoate
SMILESC=CCCCC(=O)OC(C)=O.CC(=O)O
InChIInChI=1S/C8H12O3.C2H4O2/c1-3-4-5-6-8(10)11-7(2)9;1-2(3)4/h3H,1,4-6H2,2H3;1H3,(H,3,4)
InChIKeyRQHSILXFZIQKNC-UHFFFAOYSA-N
XLogP1.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

acetyl pentanoate;prop-2-enoic acid
CID 118526931
acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
CID 162122865
acetic acid;acetyl (Z)-octadec-9-enoate
CID 175114309
acetyl 9-oxononanoate
CID 174949350
methyl (5E)-undeca-5,10-dienoate
CID 102118350
acetic acid;ethene;hex-1-ene
CID 174309563
1-hydroxyhex-1-enyl undec-10-enoate
CID 173165228
prop-2-enoyl undec-10-enoate;zinc
CID 174962739
acetic acid;oct-1-ene
CID 159976970
[(2E)-penta-2,4-dienoyl] hept-6-enoate
CID 174531308
acetyl (Z)-octadec-9-enoate
CID 11174744
ethyl hept-6-enoate
CID 560341

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl hex-5-enoate?
The IUPAC name of acetic acid;acetyl hex-5-enoate (CID 174849963) is acetic acid;acetyl hex-5-enoate.
What is the SMILES notation for acetic acid;acetyl hex-5-enoate?
The canonical SMILES for acetic acid;acetyl hex-5-enoate is C=CCCCC(=O)OC(C)=O.CC(=O)O.
What is the InChIKey of acetic acid;acetyl hex-5-enoate?
The InChIKey is RQHSILXFZIQKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3.C2H4O2/c1-3-4-5-6-8(10)11-7(2)9;1-2(3)4/h3H,1,4-6H2,2H3;1H3,(H,3,4).
What are the key properties of acetic acid;acetyl hex-5-enoate?
acetic acid;acetyl hex-5-enoate has a molecular weight of 216.23 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl hex-5-enoate is sourced from PubChem (CID 174849963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).