1-O-nonyl 4-O-octan-4-yl butanedioate

C21H40O4 — CID 91702220

IUPAC1-O-nonyl 4-O-octan-4-yl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OC(CCC)CCCC
InChIInChI=1S/C21H40O4/c1-4-7-9-10-11-12-13-18-24-20(22)16-17-21(23)25-19(14-6-3)15-8-5-2/h19H,4-18H2,1-3H3
InChIKeyIKVHUIYRPPAFCO-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.96
Rot. Bonds17

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

1-O-nonyl 4-O-octan-4-yl butanedioate (PubChem CID 91702220) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-O-nonyl 4-O-octan-4-yl butanedioate.

Molecular Properties

Compound Name1-O-nonyl 4-O-octan-4-yl butanedioate
PubChem CID91702220
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name1-O-nonyl 4-O-octan-4-yl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OC(CCC)CCCC
InChIInChI=1S/C21H40O4/c1-4-7-9-10-11-12-13-18-24-20(22)16-17-21(23)25-19(14-6-3)15-8-5-2/h19H,4-18H2,1-3H3
InChIKeyIKVHUIYRPPAFCO-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.96
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

4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
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
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 4-O-octan-4-yl butanedioate?
The IUPAC name of 1-O-nonyl 4-O-octan-4-yl butanedioate (CID 91702220) is 1-O-nonyl 4-O-octan-4-yl butanedioate.
What is the SMILES notation for 1-O-nonyl 4-O-octan-4-yl butanedioate?
The canonical SMILES for 1-O-nonyl 4-O-octan-4-yl butanedioate is CCCCCCCCCOC(=O)CCC(=O)OC(CCC)CCCC.
What is the InChIKey of 1-O-nonyl 4-O-octan-4-yl butanedioate?
The InChIKey is IKVHUIYRPPAFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-7-9-10-11-12-13-18-24-20(22)16-17-21(23)25-19(14-6-3)15-8-5-2/h19H,4-18H2,1-3H3.
What are the key properties of 1-O-nonyl 4-O-octan-4-yl butanedioate?
1-O-nonyl 4-O-octan-4-yl butanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.96, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 4-O-octan-4-yl butanedioate is sourced from PubChem (CID 91702220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).