(2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one

C13H21ClO2 — CID 25138582

IUPAC(2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one
SMILESCCCCCCCC[C@@H]1C=C(CCl)C(=O)O1
InChIInChI=1S/C13H21ClO2/c1-2-3-4-5-6-7-8-12-9-11(10-14)13(15)16-12/h9,12H,2-8,10H2,1H3/t12-/m1/s1
InChIKeyPZHYIMZISPPJIE-GFCCVEGCSA-N
MW244.76 g/mol
LogP3.83
Rot. Bonds8

About (2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one

(2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one (PubChem CID 25138582) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is (2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one
PubChem CID25138582
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Name(2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one
SMILESCCCCCCCC[C@@H]1C=C(CCl)C(=O)O1
InChIInChI=1S/C13H21ClO2/c1-2-3-4-5-6-7-8-12-9-11(10-14)13(15)16-12/h9,12H,2-8,10H2,1H3/t12-/m1/s1
InChIKeyPZHYIMZISPPJIE-GFCCVEGCSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 60203972
3-chloro-2-heptyl-2H-furan-5-one
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3-methyl-2-pentyl-2H-furan-5-one
CID 14434712
(8E)-2,9-dimethyl-2,3,4,5,6,7-hexahydrooxecin-10-one
CID 14737053
3-butyl-2-heptyl-2H-furan-5-one
CID 15416899
4-methyl-2-pentyl-2H-furan-5-one
CID 10583235
2-hexyl-4-methyl-2H-furan-5-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one?
The IUPAC name of (2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one (CID 25138582) is (2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one.
What is the SMILES notation for (2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one?
The canonical SMILES for (2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one is CCCCCCCC[C@@H]1C=C(CCl)C(=O)O1.
What is the InChIKey of (2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one?
The InChIKey is PZHYIMZISPPJIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21ClO2/c1-2-3-4-5-6-7-8-12-9-11(10-14)13(15)16-12/h9,12H,2-8,10H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one?
(2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one has a molecular weight of 244.76 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(chloromethyl)-2-octyl-2H-furan-5-one is sourced from PubChem (CID 25138582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).