1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate

C12H22O4 — CID 92854984

IUPAC1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
SMILESCC[C@@H](C)OC(=O)CCC(=O)O[C@@H](C)CC
InChIInChI=1S/C12H22O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h9-10H,5-8H2,1-4H3/t9-,10+
InChIKeyPJZURRKQOJYGAU-AOOOYVTPSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds7

About 1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate

1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate (PubChem CID 92854984) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
PubChem CID92854984
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
SMILESCC[C@@H](C)OC(=O)CCC(=O)O[C@@H](C)CC
InChIInChI=1S/C12H22O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h9-10H,5-8H2,1-4H3/t9-,10+
InChIKeyPJZURRKQOJYGAU-AOOOYVTPSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
butan-2-yl 4-methylhexanoate
CID 137387388
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
butan-2-yl 4-iodopentanoate
CID 146451457
dibutan-2-yl (2S)-2-aminopentanedioate
CID 22826603
butan-2-yl (E)-hex-4-enoate
CID 167677654
butan-2-yl 4-methoxybutanoate
CID 134215761
butan-2-yl pent-4-enoate
CID 58193499
dibutan-2-yl 3-ethylhexanedioate
CID 593762
butan-2-yl 7-aminoheptanoate
CID 60902438
butan-2-yl propanoate;sulfur dioxide
CID 159892772

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate?
The IUPAC name of 1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate (CID 92854984) is 1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate.
What is the SMILES notation for 1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate?
The canonical SMILES for 1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate is CC[C@@H](C)OC(=O)CCC(=O)O[C@@H](C)CC.
What is the InChIKey of 1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate?
The InChIKey is PJZURRKQOJYGAU-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h9-10H,5-8H2,1-4H3/t9-,10+.
What are the key properties of 1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate?
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate is sourced from PubChem (CID 92854984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).