hexan-2-yl prop-2-enoate

C9H16O2 — CID 3016667

IUPAChexan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCC
InChIInChI=1S/C9H16O2/c1-4-6-7-8(3)11-9(10)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyHRKWOOHVRHBXHJ-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.29
Rot. Bonds5

About hexan-2-yl prop-2-enoate

hexan-2-yl prop-2-enoate (PubChem CID 3016667) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is hexan-2-yl prop-2-enoate.

Molecular Properties

Compound Namehexan-2-yl prop-2-enoate
PubChem CID3016667
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namehexan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCC
InChIInChI=1S/C9H16O2/c1-4-6-7-8(3)11-9(10)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyHRKWOOHVRHBXHJ-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.29
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-2-yl prop-2-enoate?
The IUPAC name of hexan-2-yl prop-2-enoate (CID 3016667) is hexan-2-yl prop-2-enoate.
What is the SMILES notation for hexan-2-yl prop-2-enoate?
The canonical SMILES for hexan-2-yl prop-2-enoate is C=CC(=O)OC(C)CCCC.
What is the InChIKey of hexan-2-yl prop-2-enoate?
The InChIKey is HRKWOOHVRHBXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-7-8(3)11-9(10)5-2/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of hexan-2-yl prop-2-enoate?
hexan-2-yl prop-2-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl prop-2-enoate is sourced from PubChem (CID 3016667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).