3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one

C16H27BrO2 — CID 134855388

IUPAC3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one
SMILESCCC[C@H](C)C[C@H](C)C[C@H](C)C1OC(=O)C(C)=C1Br
InChIInChI=1S/C16H27BrO2/c1-6-7-10(2)8-11(3)9-12(4)15-14(17)13(5)16(18)19-15/h10-12,15H,6-9H2,1-5H3/t10-,11-,12-,15?/m0/s1
InChIKeyUYOYHAROFCXBLC-WACVOXAWSA-N
MW331.29 g/mol
LogP5.07
Rot. Bonds7

About 3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one

3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one (PubChem CID 134855388) has the molecular formula C16H27BrO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one
PubChem CID134855388
Molecular FormulaC16H27BrO2
Molecular Weight331.29 g/mol
Exact Mass330.12
IUPAC Name3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one
SMILESCCC[C@H](C)C[C@H](C)C[C@H](C)C1OC(=O)C(C)=C1Br
InChIInChI=1S/C16H27BrO2/c1-6-7-10(2)8-11(3)9-12(4)15-14(17)13(5)16(18)19-15/h10-12,15H,6-9H2,1-5H3/t10-,11-,12-,15?/m0/s1
InChIKeyUYOYHAROFCXBLC-WACVOXAWSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.29
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one with MolForge

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Related Compounds

3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one
CID 118721520
(2S)-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-3,4-dimethyl-2H-furan-5-one
CID 11737209
Capensifuranone
CID 21673749
Ethyl 3,7-dimethyl-9-(tetrahydro-2-furanyl)-2-nonenoate
CID 6440062
Cyclodecyl 3,3-di(cyclodecyl)-2-methylprop-2-enoate
CID 21585290
2,4-dimethyl-3-(2-methylpentyl)-2H-furan-5-one
CID 59125817
Cyclononyl 3-cyclononyl-2-methylbut-2-enoate
CID 68925877
Cyclopentadecyl 3-cyclopentadecyl-2-methylbut-2-enoate
CID 69585099
Cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate
CID 89438591
(4-Bromo-2,3,4,5,6-pentamethylcyclohex-2-en-1-yl) acetate
CID 89507722
3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one
CID 90932452
Cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate
CID 91320923

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one?
The IUPAC name of 3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one (CID 134855388) is 3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one is CCC[C@H](C)C[C@H](C)C[C@H](C)C1OC(=O)C(C)=C1Br.
What is the InChIKey of 3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one?
The InChIKey is UYOYHAROFCXBLC-WACVOXAWSA-N. The full InChI is InChI=1S/C16H27BrO2/c1-6-7-10(2)8-11(3)9-12(4)15-14(17)13(5)16(18)19-15/h10-12,15H,6-9H2,1-5H3/t10-,11-,12-,15?/m0/s1.
What are the key properties of 3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one?
3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one has a molecular weight of 331.29 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 134855388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).