1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate

C10H16O4 — CID 538644

IUPAC1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OC(C)C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-7(2)14-9(11)6-5-8(3)10(12)13-4/h7H,3,5-6H2,1-2,4H3
InChIKeyYVHKDBSIXCQVNN-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds5

About 1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate

1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate (PubChem CID 538644) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate
PubChem CID538644
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OC(C)C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-7(2)14-9(11)6-5-8(3)10(12)13-4/h7H,3,5-6H2,1-2,4H3
InChIKeyYVHKDBSIXCQVNN-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate?
The IUPAC name of 1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate (CID 538644) is 1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate?
The canonical SMILES for 1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate is C=C(CCC(=O)OC(C)C)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate?
The InChIKey is YVHKDBSIXCQVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(2)14-9(11)6-5-8(3)10(12)13-4/h7H,3,5-6H2,1-2,4H3.
What are the key properties of 1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate?
1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-propan-2-yl 2-methylidenepentanedioate is sourced from PubChem (CID 538644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).