(2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one

C23H42O3 — CID 169491458

IUPAC(2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one
SMILESCCCCCCCCCCCCCCCC[C@]1(C)OC(CCO)=CC1=O
InChIInChI=1S/C23H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(2)22(25)20-21(26-23)17-19-24/h20,24H,3-19H2,1-2H3/t23-/m0/s1
InChIKeyUKBAAKDRBGMWAJ-QHCPKHFHSA-N
MW366.59 g/mol
LogP6.48
Rot. Bonds17

About (2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one

(2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one (PubChem CID 169491458) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is (2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one.

Molecular Properties

Compound Name(2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one
PubChem CID169491458
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name(2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one
SMILESCCCCCCCCCCCCCCCC[C@]1(C)OC(CCO)=CC1=O
InChIInChI=1S/C23H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(2)22(25)20-21(26-23)17-19-24/h20,24H,3-19H2,1-2H3/t23-/m0/s1
InChIKeyUKBAAKDRBGMWAJ-QHCPKHFHSA-N
XLogP6.48
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 ≤ 56.48
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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Related Compounds

2-Dodecyl-5-(2-methoxyethyl)-2-methylfuran-3(2H)-one
CID 56590259
Annulofuranone
CID 129882387
Elevafuranone
CID 129882674
Ilanefuranone
CID 139585859
Dalestone A
CID 146683615
Dalestone B
CID 146683616
Daldispone B
CID 156580694
5-(2-Hydroxyethyl)-2-methyl-2-tetradecyluran-3-one
CID 162913605
2-Dodecyl-5-(2-methoxyethyl)-2-methyluran-3-one
CID 162938508
2-Dodecyl-5-(2-hydroxyethyl)-2-methyluran-3-one
CID 169491977
2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 5366195
(2S)-2-decyl-5-(2-hydroxyethyl)-2-methylfuran-3-one
CID 163026986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one?
The IUPAC name of (2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one (CID 169491458) is (2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one.
What is the SMILES notation for (2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one?
The canonical SMILES for (2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one is CCCCCCCCCCCCCCCC[C@]1(C)OC(CCO)=CC1=O.
What is the InChIKey of (2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one?
The InChIKey is UKBAAKDRBGMWAJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(2)22(25)20-21(26-23)17-19-24/h20,24H,3-19H2,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one?
(2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one has a molecular weight of 366.59 g/mol, XLogP of 6.48, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one is sourced from PubChem (CID 169491458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).