dimethyl 2-pent-4-enylpropanedioate

C10H16O4 — CID 13356533

IUPACdimethyl 2-pent-4-enylpropanedioate
SMILESC=CCCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-5-6-7-8(9(11)13-2)10(12)14-3/h4,8H,1,5-7H2,2-3H3
InChIKeyQNCTWBAKWDNOHQ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds6

About dimethyl 2-pent-4-enylpropanedioate

dimethyl 2-pent-4-enylpropanedioate (PubChem CID 13356533) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dimethyl 2-pent-4-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-pent-4-enylpropanedioate
PubChem CID13356533
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedimethyl 2-pent-4-enylpropanedioate
SMILESC=CCCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-5-6-7-8(9(11)13-2)10(12)14-3/h4,8H,1,5-7H2,2-3H3
InChIKeyQNCTWBAKWDNOHQ-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
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'}

Analyze dimethyl 2-pent-4-enylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-pent-4-enylpropanedioate?
The IUPAC name of dimethyl 2-pent-4-enylpropanedioate (CID 13356533) is dimethyl 2-pent-4-enylpropanedioate.
What is the SMILES notation for dimethyl 2-pent-4-enylpropanedioate?
The canonical SMILES for dimethyl 2-pent-4-enylpropanedioate is C=CCCCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-pent-4-enylpropanedioate?
The InChIKey is QNCTWBAKWDNOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-5-6-7-8(9(11)13-2)10(12)14-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of dimethyl 2-pent-4-enylpropanedioate?
dimethyl 2-pent-4-enylpropanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-pent-4-enylpropanedioate is sourced from PubChem (CID 13356533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).