3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one

C23H42O3 — CID 163112333

IUPAC3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one
SMILESCCC(C)CCCCCCCCCCCCC[C@@H](O)CC1=CC(=O)OC1
InChIInChI=1S/C23H42O3/c1-3-20(2)15-13-11-9-7-5-4-6-8-10-12-14-16-22(24)17-21-18-23(25)26-19-21/h18,20,22,24H,3-17,19H2,1-2H3/t20?,22-/m1/s1
InChIKeyPOQVWCOTAJKMEE-LWMIZPGFSA-N
MW366.59 g/mol
LogP6.34
Rot. Bonds17

About 3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one

3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one (PubChem CID 163112333) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one
PubChem CID163112333
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one
SMILESCCC(C)CCCCCCCCCCCCC[C@@H](O)CC1=CC(=O)OC1
InChIInChI=1S/C23H42O3/c1-3-20(2)15-13-11-9-7-5-4-6-8-10-12-14-16-22(24)17-21-18-23(25)26-19-21/h18,20,22,24H,3-17,19H2,1-2H3/t20?,22-/m1/s1
InChIKeyPOQVWCOTAJKMEE-LWMIZPGFSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one?
The IUPAC name of 3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one (CID 163112333) is 3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one?
The canonical SMILES for 3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one is CCC(C)CCCCCCCCCCCCC[C@@H](O)CC1=CC(=O)OC1.
What is the InChIKey of 3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one?
The InChIKey is POQVWCOTAJKMEE-LWMIZPGFSA-N. The full InChI is InChI=1S/C23H42O3/c1-3-20(2)15-13-11-9-7-5-4-6-8-10-12-14-16-22(24)17-21-18-23(25)26-19-21/h18,20,22,24H,3-17,19H2,1-2H3/t20?,22-/m1/s1.
What are the key properties of 3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one?
3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one has a molecular weight of 366.59 g/mol, XLogP of 6.34, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxy-16-methyloctadecyl]-2H-furan-5-one is sourced from PubChem (CID 163112333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).