(2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one

C18H32O3 — CID 58867901

IUPAC(2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC[C@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-17(19)14-16-13-15(2)21-18(16)20/h13,15,17,19H,3-12,14H2,1-2H3/t15-,17-/m0/s1
InChIKeyPTYKFQWJKBMRIK-RDJZCZTQSA-N
MW296.45 g/mol
LogP4.53
Rot. Bonds12

About (2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one (PubChem CID 58867901) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one
PubChem CID58867901
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC[C@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-17(19)14-16-13-15(2)21-18(16)20/h13,15,17,19H,3-12,14H2,1-2H3/t15-,17-/m0/s1
InChIKeyPTYKFQWJKBMRIK-RDJZCZTQSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.53
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 (2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one (CID 58867901) is (2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCC[C@H](O)CC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is PTYKFQWJKBMRIK-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-17(19)14-16-13-15(2)21-18(16)20/h13,15,17,19H,3-12,14H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of (2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 296.45 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2S)-2-hydroxytridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 58867901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).