octan-3-yl 2-fluoroprop-2-enoate

C11H19FO2 — CID 177306733

IUPACoctan-3-yl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(CC)CCCCC
InChIInChI=1S/C11H19FO2/c1-4-6-7-8-10(5-2)14-11(13)9(3)12/h10H,3-8H2,1-2H3
InChIKeyWMGFLOKMJFZJCR-UHFFFAOYSA-N
MW202.27 g/mol
LogP3.37
Rot. Bonds7

About octan-3-yl 2-fluoroprop-2-enoate

octan-3-yl 2-fluoroprop-2-enoate (PubChem CID 177306733) has the molecular formula C11H19FO2 and a molecular weight of 202.27 g/mol. Its IUPAC name is octan-3-yl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameoctan-3-yl 2-fluoroprop-2-enoate
PubChem CID177306733
Molecular FormulaC11H19FO2
Molecular Weight202.27 g/mol
Exact Mass202.14
IUPAC Nameoctan-3-yl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(CC)CCCCC
InChIInChI=1S/C11H19FO2/c1-4-6-7-8-10(5-2)14-11(13)9(3)12/h10H,3-8H2,1-2H3
InChIKeyWMGFLOKMJFZJCR-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 53.37
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

2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
heptan-3-yl 2-methylidenebutanoate
CID 156770774
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
2-(2-fluoroprop-2-enoyloxy)butyl 2-fluoroprop-2-enoate
CID 89060077
henicosan-3-yl hydrogen carbonate
CID 87300438
dioctan-3-yl butanedioate
CID 22101652
[(3S)-nonan-3-yl] acetate
CID 76967958
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid
CID 151461068
dodecan-3-yl prop-2-enoate
CID 543279

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-fluoroprop-2-enoate?
The IUPAC name of octan-3-yl 2-fluoroprop-2-enoate (CID 177306733) is octan-3-yl 2-fluoroprop-2-enoate.
What is the SMILES notation for octan-3-yl 2-fluoroprop-2-enoate?
The canonical SMILES for octan-3-yl 2-fluoroprop-2-enoate is C=C(F)C(=O)OC(CC)CCCCC.
What is the InChIKey of octan-3-yl 2-fluoroprop-2-enoate?
The InChIKey is WMGFLOKMJFZJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO2/c1-4-6-7-8-10(5-2)14-11(13)9(3)12/h10H,3-8H2,1-2H3.
What are the key properties of octan-3-yl 2-fluoroprop-2-enoate?
octan-3-yl 2-fluoroprop-2-enoate has a molecular weight of 202.27 g/mol, XLogP of 3.37, 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-fluoroprop-2-enoate is sourced from PubChem (CID 177306733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).