(3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate

C14H22O4 — CID 139935852

IUPAC(3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
SMILESC=CC(=O)OC(CC(C)CCCC)OC(=O)C=C
InChIInChI=1S/C14H22O4/c1-5-8-9-11(4)10-14(17-12(15)6-2)18-13(16)7-3/h6-7,11,14H,2-3,5,8-10H2,1,4H3
InChIKeyDYYNAIWPTPILAX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.99
Rot. Bonds9

About (3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate

(3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate (PubChem CID 139935852) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
PubChem CID139935852
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
SMILESC=CC(=O)OC(CC(C)CCCC)OC(=O)C=C
InChIInChI=1S/C14H22O4/c1-5-8-9-11(4)10-14(17-12(15)6-2)18-13(16)7-3/h6-7,11,14H,2-3,5,8-10H2,1,4H3
InChIKeyDYYNAIWPTPILAX-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate 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 (3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The IUPAC name of (3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate (CID 139935852) is (3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate.
What is the SMILES notation for (3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The canonical SMILES for (3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate is C=CC(=O)OC(CC(C)CCCC)OC(=O)C=C.
What is the InChIKey of (3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The InChIKey is DYYNAIWPTPILAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-8-9-11(4)10-14(17-12(15)6-2)18-13(16)7-3/h6-7,11,14H,2-3,5,8-10H2,1,4H3.
What are the key properties of (3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
(3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate is sourced from PubChem (CID 139935852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).