dioctan-3-yl butanedioate

C20H38O4 — CID 22101652

IUPACdioctan-3-yl butanedioate
SMILESCCCCCC(CC)OC(=O)CCC(=O)OC(CC)CCCCC
InChIInChI=1S/C20H38O4/c1-5-9-11-13-17(7-3)23-19(21)15-16-20(22)24-18(8-4)14-12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyVUMKHNRLJLWSOI-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.57
Rot. Bonds15

About dioctan-3-yl butanedioate

dioctan-3-yl butanedioate (PubChem CID 22101652) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is dioctan-3-yl butanedioate.

Molecular Properties

Compound Namedioctan-3-yl butanedioate
PubChem CID22101652
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Namedioctan-3-yl butanedioate
SMILESCCCCCC(CC)OC(=O)CCC(=O)OC(CC)CCCCC
InChIInChI=1S/C20H38O4/c1-5-9-11-13-17(7-3)23-19(21)15-16-20(22)24-18(8-4)14-12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyVUMKHNRLJLWSOI-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.57
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

octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
tetradecan-3-yl butanoate
CID 551228
dodecan-3-yl pentadecanoate
CID 54131907
sodium 4-octan-3-yloxy-4-oxobutanoate
CID 23707009
1-O-octan-3-yl 4-O-sulfo butanedioate
CID 159094394
diheptan-3-yl nonanedioate
CID 91752130
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
13-tetradecanoyloxypentadecanoic acid
CID 133048378

Frequently Asked Questions

What is the IUPAC name of dioctan-3-yl butanedioate?
The IUPAC name of dioctan-3-yl butanedioate (CID 22101652) is dioctan-3-yl butanedioate.
What is the SMILES notation for dioctan-3-yl butanedioate?
The canonical SMILES for dioctan-3-yl butanedioate is CCCCCC(CC)OC(=O)CCC(=O)OC(CC)CCCCC.
What is the InChIKey of dioctan-3-yl butanedioate?
The InChIKey is VUMKHNRLJLWSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-5-9-11-13-17(7-3)23-19(21)15-16-20(22)24-18(8-4)14-12-10-6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of dioctan-3-yl butanedioate?
dioctan-3-yl butanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.57, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctan-3-yl butanedioate is sourced from PubChem (CID 22101652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).