(2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one

C34H62O3 — CID 163104542

IUPAC(2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCC1=CC(=O)O[C@H]1C
InChIInChI=1S/C34H62O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-33(35)29-26-23-20-17-14-15-18-21-24-27-32-30-34(36)37-31(32)2/h30-31H,3-29H2,1-2H3/t31-/m0/s1
InChIKeyJEYYHSMXZHXHPN-HKBQPEDESA-N
MW518.87 g/mol
LogP10.98
Rot. Bonds28

About (2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one

(2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one (PubChem CID 163104542) has the molecular formula C34H62O3 and a molecular weight of 518.87 g/mol. Its IUPAC name is (2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one
PubChem CID163104542
Molecular FormulaC34H62O3
Molecular Weight518.87 g/mol
Exact Mass518.47
IUPAC Name(2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCC1=CC(=O)O[C@H]1C
InChIInChI=1S/C34H62O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-33(35)29-26-23-20-17-14-15-18-21-24-27-32-30-34(36)37-31(32)2/h30-31H,3-29H2,1-2H3/t31-/m0/s1
InChIKeyJEYYHSMXZHXHPN-HKBQPEDESA-N
XLogP10.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.87
LogP ≤ 510.98
H-Bond Donors ≤ 50
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)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one (CID 163104542) is (2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one is CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCC1=CC(=O)O[C@H]1C.
What is the InChIKey of (2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one?
The InChIKey is JEYYHSMXZHXHPN-HKBQPEDESA-N. The full InChI is InChI=1S/C34H62O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-33(35)29-26-23-20-17-14-15-18-21-24-27-32-30-34(36)37-31(32)2/h30-31H,3-29H2,1-2H3/t31-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one?
(2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one has a molecular weight of 518.87 g/mol, XLogP of 10.98, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(12-oxononacosyl)-2H-furan-5-one is sourced from PubChem (CID 163104542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).