4-acetyl-4-prop-2-enylheptanedioate

C12H16O5-2 — CID 7312411

IUPAC4-acetyl-4-prop-2-enylheptanedioate
SMILESC=CCC(CCC(=O)[O-])(CCC(=O)[O-])C(C)=O
InChIInChI=1S/C12H18O5/c1-3-6-12(9(2)13,7-4-10(14)15)8-5-11(16)17/h3H,1,4-8H2,2H3,(H,14,15)(H,16,17)/p-2
InChIKeyLQKWCGZXDWWGCA-UHFFFAOYSA-L
MW240.25 g/mol
LogP-0.80
Rot. Bonds9

About 4-acetyl-4-prop-2-enylheptanedioate

4-acetyl-4-prop-2-enylheptanedioate (PubChem CID 7312411) has the molecular formula C12H16O5-2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-acetyl-4-prop-2-enylheptanedioate.

Molecular Properties

Compound Name4-acetyl-4-prop-2-enylheptanedioate
PubChem CID7312411
Molecular FormulaC12H16O5-2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-acetyl-4-prop-2-enylheptanedioate
SMILESC=CCC(CCC(=O)[O-])(CCC(=O)[O-])C(C)=O
InChIInChI=1S/C12H18O5/c1-3-6-12(9(2)13,7-4-10(14)15)8-5-11(16)17/h3H,1,4-8H2,2H3,(H,14,15)(H,16,17)/p-2
InChIKeyLQKWCGZXDWWGCA-UHFFFAOYSA-L
XLogP-0.80
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(prop-2-enyl)phosphanium acetate
CID 87134475
2,2-bis(prop-2-enyl)pent-4-enoyl chloride
CID 18943909
calcium;sulfuric acid;diacetate
CID 173099353
bis(butanedioate);osmium(4+)
CID 159559487
6,6-dimethylnon-8-en-2-one
CID 146166947
tricalcium diacetate
CID 19804487
tris(barium(2+)) diacetate
CID 19804496
calcium undec-10-enoate
CID 23617473
(2R)-2-acetyl-2-hydroxypent-4-enoic acid
CID 172853927
potassium 4-hydroxy-4-methylpentanoate
CID 75421081
tris(prop-2-enyl)azanium acetate
CID 87689086
diazanium;prop-1-ene;diacetate
CID 159968490

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-prop-2-enylheptanedioate?
The IUPAC name of 4-acetyl-4-prop-2-enylheptanedioate (CID 7312411) is 4-acetyl-4-prop-2-enylheptanedioate.
What is the SMILES notation for 4-acetyl-4-prop-2-enylheptanedioate?
The canonical SMILES for 4-acetyl-4-prop-2-enylheptanedioate is C=CCC(CCC(=O)[O-])(CCC(=O)[O-])C(C)=O.
What is the InChIKey of 4-acetyl-4-prop-2-enylheptanedioate?
The InChIKey is LQKWCGZXDWWGCA-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H18O5/c1-3-6-12(9(2)13,7-4-10(14)15)8-5-11(16)17/h3H,1,4-8H2,2H3,(H,14,15)(H,16,17)/p-2.
What are the key properties of 4-acetyl-4-prop-2-enylheptanedioate?
4-acetyl-4-prop-2-enylheptanedioate has a molecular weight of 240.25 g/mol, XLogP of -0.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-prop-2-enylheptanedioate is sourced from PubChem (CID 7312411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).