propan-2-yl 3-methylhept-2-enoate

C11H20O2 — CID 123660436

IUPACpropan-2-yl 3-methylhept-2-enoate
SMILESCCCCC(C)=CC(=O)OC(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-10(4)8-11(12)13-9(2)3/h8-9H,5-7H2,1-4H3
InChIKeyIYLLHQITSCFGMJ-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds5

About propan-2-yl 3-methylhept-2-enoate

propan-2-yl 3-methylhept-2-enoate (PubChem CID 123660436) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is propan-2-yl 3-methylhept-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-methylhept-2-enoate
PubChem CID123660436
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namepropan-2-yl 3-methylhept-2-enoate
SMILESCCCCC(C)=CC(=O)OC(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-10(4)8-11(12)13-9(2)3/h8-9H,5-7H2,1-4H3
InChIKeyIYLLHQITSCFGMJ-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
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 propan-2-yl 3-methylhept-2-enoate?
The IUPAC name of propan-2-yl 3-methylhept-2-enoate (CID 123660436) is propan-2-yl 3-methylhept-2-enoate.
What is the SMILES notation for propan-2-yl 3-methylhept-2-enoate?
The canonical SMILES for propan-2-yl 3-methylhept-2-enoate is CCCCC(C)=CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-methylhept-2-enoate?
The InChIKey is IYLLHQITSCFGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-7-10(4)8-11(12)13-9(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of propan-2-yl 3-methylhept-2-enoate?
propan-2-yl 3-methylhept-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methylhept-2-enoate is sourced from PubChem (CID 123660436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).