dimethyl 3-methylidenepentanedioate

C8H12O4 — CID 13495590

IUPACdimethyl 3-methylidenepentanedioate
SMILESC=C(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C8H12O4/c1-6(4-7(9)11-2)5-8(10)12-3/h1,4-5H2,2-3H3
InChIKeyKLYCSEKGIVPKSK-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About dimethyl 3-methylidenepentanedioate

dimethyl 3-methylidenepentanedioate (PubChem CID 13495590) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is dimethyl 3-methylidenepentanedioate.

Molecular Properties

Compound Namedimethyl 3-methylidenepentanedioate
PubChem CID13495590
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namedimethyl 3-methylidenepentanedioate
SMILESC=C(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C8H12O4/c1-6(4-7(9)11-2)5-8(10)12-3/h1,4-5H2,2-3H3
InChIKeyKLYCSEKGIVPKSK-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl 3-methylidenepentanedioate?
The IUPAC name of dimethyl 3-methylidenepentanedioate (CID 13495590) is dimethyl 3-methylidenepentanedioate.
What is the SMILES notation for dimethyl 3-methylidenepentanedioate?
The canonical SMILES for dimethyl 3-methylidenepentanedioate is C=C(CC(=O)OC)CC(=O)OC.
What is the InChIKey of dimethyl 3-methylidenepentanedioate?
The InChIKey is KLYCSEKGIVPKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(4-7(9)11-2)5-8(10)12-3/h1,4-5H2,2-3H3.
What are the key properties of dimethyl 3-methylidenepentanedioate?
dimethyl 3-methylidenepentanedioate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methylidenepentanedioate is sourced from PubChem (CID 13495590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).