4-methylheptan-2-yl prop-2-enoate

C11H20O2 — CID 20609198

IUPAC4-methylheptan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CC(C)CCC
InChIInChI=1S/C11H20O2/c1-5-7-9(3)8-10(4)13-11(12)6-2/h6,9-10H,2,5,7-8H2,1,3-4H3
InChIKeyRENUSXIQTFULJU-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds6

About 4-methylheptan-2-yl prop-2-enoate

4-methylheptan-2-yl prop-2-enoate (PubChem CID 20609198) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-methylheptan-2-yl prop-2-enoate.

Molecular Properties

Compound Name4-methylheptan-2-yl prop-2-enoate
PubChem CID20609198
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name4-methylheptan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CC(C)CCC
InChIInChI=1S/C11H20O2/c1-5-7-9(3)8-10(4)13-11(12)6-2/h6,9-10H,2,5,7-8H2,1,3-4H3
InChIKeyRENUSXIQTFULJU-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methylheptan-2-yl prop-2-enoate?
The IUPAC name of 4-methylheptan-2-yl prop-2-enoate (CID 20609198) is 4-methylheptan-2-yl prop-2-enoate.
What is the SMILES notation for 4-methylheptan-2-yl prop-2-enoate?
The canonical SMILES for 4-methylheptan-2-yl prop-2-enoate is C=CC(=O)OC(C)CC(C)CCC.
What is the InChIKey of 4-methylheptan-2-yl prop-2-enoate?
The InChIKey is RENUSXIQTFULJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-7-9(3)8-10(4)13-11(12)6-2/h6,9-10H,2,5,7-8H2,1,3-4H3.
What are the key properties of 4-methylheptan-2-yl prop-2-enoate?
4-methylheptan-2-yl prop-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptan-2-yl prop-2-enoate is sourced from PubChem (CID 20609198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).