[(3S)-octan-3-yl] prop-2-enoate

C11H20O2 — CID 93001261

IUPAC[(3S)-octan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](CC)CCCCC
InChIInChI=1S/C11H20O2/c1-4-7-8-9-10(5-2)13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3/t10-/m0/s1
InChIKeyDNPFOADIPJWGQH-JTQLQIEISA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds7

About [(3S)-octan-3-yl] prop-2-enoate

[(3S)-octan-3-yl] prop-2-enoate (PubChem CID 93001261) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(3S)-octan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3S)-octan-3-yl] prop-2-enoate
PubChem CID93001261
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(3S)-octan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](CC)CCCCC
InChIInChI=1S/C11H20O2/c1-4-7-8-9-10(5-2)13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3/t10-/m0/s1
InChIKeyDNPFOADIPJWGQH-JTQLQIEISA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
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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Related Compounds

dodecan-3-yl prop-2-enoate
CID 543279
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
ethanol;octan-3-yl prop-2-enoate
CID 158914224
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
but-3-enoic acid;octan-3-yl prop-2-enoate
CID 174501721
tridecan-5-yl prop-2-enoate
CID 141073146
pentadecan-4-yl prop-2-enoate
CID 543287
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
CID 88744319

Frequently Asked Questions

What is the IUPAC name of [(3S)-octan-3-yl] prop-2-enoate?
The IUPAC name of [(3S)-octan-3-yl] prop-2-enoate (CID 93001261) is [(3S)-octan-3-yl] prop-2-enoate.
What is the SMILES notation for [(3S)-octan-3-yl] prop-2-enoate?
The canonical SMILES for [(3S)-octan-3-yl] prop-2-enoate is C=CC(=O)O[C@@H](CC)CCCCC.
What is the InChIKey of [(3S)-octan-3-yl] prop-2-enoate?
The InChIKey is DNPFOADIPJWGQH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20O2/c1-4-7-8-9-10(5-2)13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of [(3S)-octan-3-yl] prop-2-enoate?
[(3S)-octan-3-yl] prop-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-octan-3-yl] prop-2-enoate is sourced from PubChem (CID 93001261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).