1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate

C17H32O4 — CID 92532862

IUPAC1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
SMILESCC[C@@H](C)OC(=O)CCCCCCCC(=O)O[C@@H](C)CC
InChIInChI=1S/C17H32O4/c1-5-14(3)20-16(18)12-10-8-7-9-11-13-17(19)21-15(4)6-2/h14-15H,5-13H2,1-4H3/t14-,15+
InChIKeyNWUGLCZYPSNPCE-GASCZTMLSA-N
MW300.44 g/mol
LogP4.40
Rot. Bonds12

About 1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate

1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate (PubChem CID 92532862) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate.

Molecular Properties

Compound Name1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
PubChem CID92532862
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
SMILESCC[C@@H](C)OC(=O)CCCCCCCC(=O)O[C@@H](C)CC
InChIInChI=1S/C17H32O4/c1-5-14(3)20-16(18)12-10-8-7-9-11-13-17(19)21-15(4)6-2/h14-15H,5-13H2,1-4H3/t14-,15+
InChIKeyNWUGLCZYPSNPCE-GASCZTMLSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.40
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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Related Compounds

dibutan-2-yl octanedioate
CID 593779
butan-2-yl 7-aminoheptanoate
CID 60902438
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
butan-2-yl 4-methoxybutanoate
CID 134215761
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
octatriacontan-2-yl dodecanoate
CID 174214599
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
heptadecan-2-yl tetradecanoate
CID 54293612
henicosan-2-yl hexadecanoate
CID 87097147
pentan-2-yl tetradecanoate
CID 18676710

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate?
The IUPAC name of 1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate (CID 92532862) is 1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate.
What is the SMILES notation for 1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate?
The canonical SMILES for 1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate is CC[C@@H](C)OC(=O)CCCCCCCC(=O)O[C@@H](C)CC.
What is the InChIKey of 1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate?
The InChIKey is NWUGLCZYPSNPCE-GASCZTMLSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-14(3)20-16(18)12-10-8-7-9-11-13-17(19)21-15(4)6-2/h14-15H,5-13H2,1-4H3/t14-,15+.
What are the key properties of 1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate?
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.40, 12 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] 9-O-[(2S)-butan-2-yl] nonanedioate is sourced from PubChem (CID 92532862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).