2-methylhexyl prop-2-enoate

C10H18O2 — CID 3016431

IUPAC2-methylhexyl prop-2-enoate
SMILESC=CC(=O)OCC(C)CCCC
InChIInChI=1S/C10H18O2/c1-4-6-7-9(3)8-12-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyLWZNQGJGMBRAII-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds6

About 2-methylhexyl prop-2-enoate

2-methylhexyl prop-2-enoate (PubChem CID 3016431) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-methylhexyl prop-2-enoate.

Molecular Properties

Compound Name2-methylhexyl prop-2-enoate
PubChem CID3016431
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-methylhexyl prop-2-enoate
SMILESC=CC(=O)OCC(C)CCCC
InChIInChI=1S/C10H18O2/c1-4-6-7-9(3)8-12-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyLWZNQGJGMBRAII-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
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 2-methylhexyl prop-2-enoate?
The IUPAC name of 2-methylhexyl prop-2-enoate (CID 3016431) is 2-methylhexyl prop-2-enoate.
What is the SMILES notation for 2-methylhexyl prop-2-enoate?
The canonical SMILES for 2-methylhexyl prop-2-enoate is C=CC(=O)OCC(C)CCCC.
What is the InChIKey of 2-methylhexyl prop-2-enoate?
The InChIKey is LWZNQGJGMBRAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-7-9(3)8-12-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of 2-methylhexyl prop-2-enoate?
2-methylhexyl prop-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexyl prop-2-enoate is sourced from PubChem (CID 3016431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).