octan-3-yl 2-methylprop-2-enoate

C12H22O2 — CID 18940209

IUPACoctan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CCCCC
InChIInChI=1S/C12H22O2/c1-5-7-8-9-11(6-2)14-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3
InChIKeyKCAMXZBMXVIIQN-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds7

About octan-3-yl 2-methylprop-2-enoate

octan-3-yl 2-methylprop-2-enoate (PubChem CID 18940209) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is octan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameoctan-3-yl 2-methylprop-2-enoate
PubChem CID18940209
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameoctan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CCCCC
InChIInChI=1S/C12H22O2/c1-5-7-8-9-11(6-2)14-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3
InChIKeyKCAMXZBMXVIIQN-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-methylprop-2-enoate?
The IUPAC name of octan-3-yl 2-methylprop-2-enoate (CID 18940209) is octan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for octan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for octan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)CCCCC.
What is the InChIKey of octan-3-yl 2-methylprop-2-enoate?
The InChIKey is KCAMXZBMXVIIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-7-8-9-11(6-2)14-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3.
What are the key properties of octan-3-yl 2-methylprop-2-enoate?
octan-3-yl 2-methylprop-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 18940209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).