hexan-3-yl 2-methylprop-2-enoate

C10H18O2 — CID 22149423

IUPAChexan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CCC
InChIInChI=1S/C10H18O2/c1-5-7-9(6-2)12-10(11)8(3)4/h9H,3,5-7H2,1-2,4H3
InChIKeyTZILQVJDAVFKLE-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.68
Rot. Bonds5

About hexan-3-yl 2-methylprop-2-enoate

hexan-3-yl 2-methylprop-2-enoate (PubChem CID 22149423) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is hexan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehexan-3-yl 2-methylprop-2-enoate
PubChem CID22149423
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namehexan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CCC
InChIInChI=1S/C10H18O2/c1-5-7-9(6-2)12-10(11)8(3)4/h9H,3,5-7H2,1-2,4H3
InChIKeyTZILQVJDAVFKLE-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.68
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 hexan-3-yl 2-methylprop-2-enoate?
The IUPAC name of hexan-3-yl 2-methylprop-2-enoate (CID 22149423) is hexan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for hexan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for hexan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)CCC.
What is the InChIKey of hexan-3-yl 2-methylprop-2-enoate?
The InChIKey is TZILQVJDAVFKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-9(6-2)12-10(11)8(3)4/h9H,3,5-7H2,1-2,4H3.
What are the key properties of hexan-3-yl 2-methylprop-2-enoate?
hexan-3-yl 2-methylprop-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 22149423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).