hex-1-en-3-yl 2-methylprop-2-enoate

C10H16O2 — CID 19764036

IUPAChex-1-en-3-yl 2-methylprop-2-enoate
SMILESC=CC(CCC)OC(=O)C(=C)C
InChIInChI=1S/C10H16O2/c1-5-7-9(6-2)12-10(11)8(3)4/h6,9H,2-3,5,7H2,1,4H3
InChIKeyCMBBPMVUVKGKFX-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds5

About hex-1-en-3-yl 2-methylprop-2-enoate

hex-1-en-3-yl 2-methylprop-2-enoate (PubChem CID 19764036) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is hex-1-en-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehex-1-en-3-yl 2-methylprop-2-enoate
PubChem CID19764036
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namehex-1-en-3-yl 2-methylprop-2-enoate
SMILESC=CC(CCC)OC(=O)C(=C)C
InChIInChI=1S/C10H16O2/c1-5-7-9(6-2)12-10(11)8(3)4/h6,9H,2-3,5,7H2,1,4H3
InChIKeyCMBBPMVUVKGKFX-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-1-en-3-yl 2-methylprop-2-enoate?
The IUPAC name of hex-1-en-3-yl 2-methylprop-2-enoate (CID 19764036) is hex-1-en-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for hex-1-en-3-yl 2-methylprop-2-enoate?
The canonical SMILES for hex-1-en-3-yl 2-methylprop-2-enoate is C=CC(CCC)OC(=O)C(=C)C.
What is the InChIKey of hex-1-en-3-yl 2-methylprop-2-enoate?
The InChIKey is CMBBPMVUVKGKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-7-9(6-2)12-10(11)8(3)4/h6,9H,2-3,5,7H2,1,4H3.
What are the key properties of hex-1-en-3-yl 2-methylprop-2-enoate?
hex-1-en-3-yl 2-methylprop-2-enoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 19764036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).