(2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one

C22H34O4 — CID 10473856

IUPAC(2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one
SMILESC[C@H]1C=C(CCCCCCCCCCCCC2=C[C@H](C)OC2=O)C(=O)O1
InChIInChI=1S/C22H34O4/c1-17-15-19(21(23)25-17)13-11-9-7-5-3-4-6-8-10-12-14-20-16-18(2)26-22(20)24/h15-18H,3-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyNBNKOPMYYYWKOW-ROUUACIJSA-N
MW362.51 g/mol
LogP5.41
Rot. Bonds13

About (2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one

(2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one (PubChem CID 10473856) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one
PubChem CID10473856
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one
SMILESC[C@H]1C=C(CCCCCCCCCCCCC2=C[C@H](C)OC2=O)C(=O)O1
InChIInChI=1S/C22H34O4/c1-17-15-19(21(23)25-17)13-11-9-7-5-3-4-6-8-10-12-14-20-16-18(2)26-22(20)24/h15-18H,3-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyNBNKOPMYYYWKOW-ROUUACIJSA-N
XLogP5.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one (CID 10473856) is (2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one is C[C@H]1C=C(CCCCCCCCCCCCC2=C[C@H](C)OC2=O)C(=O)O1.
What is the InChIKey of (2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one?
The InChIKey is NBNKOPMYYYWKOW-ROUUACIJSA-N. The full InChI is InChI=1S/C22H34O4/c1-17-15-19(21(23)25-17)13-11-9-7-5-3-4-6-8-10-12-14-20-16-18(2)26-22(20)24/h15-18H,3-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one?
(2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one has a molecular weight of 362.51 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2H-furan-5-one is sourced from PubChem (CID 10473856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).