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

C19H34O3 — CID 169491977

IUPAC(2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one
SMILESCCCCCCCCCCCC[C@]1(C)OC(CCO)=CC1=O
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-14-19(2)18(21)16-17(22-19)13-15-20/h16,20H,3-15H2,1-2H3/t19-/m0/s1
InChIKeyVIFYCMDARLREII-IBGZPJMESA-N
MW310.48 g/mol
LogP4.92
Rot. Bonds13

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

(2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one (PubChem CID 169491977) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one.

Molecular Properties

Compound Name(2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one
PubChem CID169491977
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one
SMILESCCCCCCCCCCCC[C@]1(C)OC(CCO)=CC1=O
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-14-19(2)18(21)16-17(22-19)13-15-20/h16,20H,3-15H2,1-2H3/t19-/m0/s1
InChIKeyVIFYCMDARLREII-IBGZPJMESA-N
XLogP4.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.92
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-Hexadecyl-5-(2-hydroxyethyl)-2-methyluran-3-one
CID 169491458
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-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one?
The IUPAC name of (2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one (CID 169491977) is (2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one.
What is the SMILES notation for (2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one?
The canonical SMILES for (2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one is CCCCCCCCCCCC[C@]1(C)OC(CCO)=CC1=O.
What is the InChIKey of (2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one?
The InChIKey is VIFYCMDARLREII-IBGZPJMESA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-14-19(2)18(21)16-17(22-19)13-15-20/h16,20H,3-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one?
(2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one has a molecular weight of 310.48 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-dodecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one is sourced from PubChem (CID 169491977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).