4-O-octan-4-yl 1-O-octyl butanedioate

C20H38O4 — CID 91702128

IUPAC4-O-octan-4-yl 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)OC(CCC)CCCC
InChIInChI=1S/C20H38O4/c1-4-7-9-10-11-12-17-23-19(21)15-16-20(22)24-18(13-6-3)14-8-5-2/h18H,4-17H2,1-3H3
InChIKeyNGCHQFGQAJUOMU-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.57
Rot. Bonds16

About 4-O-octan-4-yl 1-O-octyl butanedioate

4-O-octan-4-yl 1-O-octyl butanedioate (PubChem CID 91702128) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 4-O-octan-4-yl 1-O-octyl butanedioate.

Molecular Properties

Compound Name4-O-octan-4-yl 1-O-octyl butanedioate
PubChem CID91702128
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name4-O-octan-4-yl 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)OC(CCC)CCCC
InChIInChI=1S/C20H38O4/c1-4-7-9-10-11-12-17-23-19(21)15-16-20(22)24-18(13-6-3)14-8-5-2/h18H,4-17H2,1-3H3
InChIKeyNGCHQFGQAJUOMU-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
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

1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
3-O-heptan-4-yl 1-O-octyl propanedioate
CID 91703951
1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate
CID 91702817
4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate
CID 91701733
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732

Frequently Asked Questions

What is the IUPAC name of 4-O-octan-4-yl 1-O-octyl butanedioate?
The IUPAC name of 4-O-octan-4-yl 1-O-octyl butanedioate (CID 91702128) is 4-O-octan-4-yl 1-O-octyl butanedioate.
What is the SMILES notation for 4-O-octan-4-yl 1-O-octyl butanedioate?
The canonical SMILES for 4-O-octan-4-yl 1-O-octyl butanedioate is CCCCCCCCOC(=O)CCC(=O)OC(CCC)CCCC.
What is the InChIKey of 4-O-octan-4-yl 1-O-octyl butanedioate?
The InChIKey is NGCHQFGQAJUOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-7-9-10-11-12-17-23-19(21)15-16-20(22)24-18(13-6-3)14-8-5-2/h18H,4-17H2,1-3H3.
What are the key properties of 4-O-octan-4-yl 1-O-octyl butanedioate?
4-O-octan-4-yl 1-O-octyl butanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.57, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-octan-4-yl 1-O-octyl butanedioate is sourced from PubChem (CID 91702128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).