acetyl dec-3-enoate

C12H20O3 — CID 174638238

IUPACacetyl dec-3-enoate
SMILESCCCCCCC=CCC(=O)OC(C)=O
InChIInChI=1S/C12H20O3/c1-3-4-5-6-7-8-9-10-12(14)15-11(2)13/h8-9H,3-7,10H2,1-2H3
InChIKeyDZLFJBMWDJCRGI-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.99
Rot. Bonds7

About acetyl dec-3-enoate

acetyl dec-3-enoate (PubChem CID 174638238) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is acetyl dec-3-enoate.

Molecular Properties

Compound Nameacetyl dec-3-enoate
PubChem CID174638238
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameacetyl dec-3-enoate
SMILESCCCCCCC=CCC(=O)OC(C)=O
InChIInChI=1S/C12H20O3/c1-3-4-5-6-7-8-9-10-12(14)15-11(2)13/h8-9H,3-7,10H2,1-2H3
InChIKeyDZLFJBMWDJCRGI-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-octadec-9-enoate
CID 11174744
acetic acid;acetyl (Z)-octadec-9-enoate
CID 175114309
methyl (Z)-hexadec-3-enoate
CID 91746830
methyl tridec-3-enoate
CID 72597559
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
(Z)-undec-4-en-2-one
CID 177193877
[(4Z)-trideca-4,7-dien-5-yl] acetate
CID 87164857
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
methyl (3E,6E)-octadeca-3,6-dienoate
CID 14122947

Frequently Asked Questions

What is the IUPAC name of acetyl dec-3-enoate?
The IUPAC name of acetyl dec-3-enoate (CID 174638238) is acetyl dec-3-enoate.
What is the SMILES notation for acetyl dec-3-enoate?
The canonical SMILES for acetyl dec-3-enoate is CCCCCCC=CCC(=O)OC(C)=O.
What is the InChIKey of acetyl dec-3-enoate?
The InChIKey is DZLFJBMWDJCRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-6-7-8-9-10-12(14)15-11(2)13/h8-9H,3-7,10H2,1-2H3.
What are the key properties of acetyl dec-3-enoate?
acetyl dec-3-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl dec-3-enoate is sourced from PubChem (CID 174638238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).