10-O-but-3-yn-2-yl 1-O-nonyl decanedioate

C23H40O4 — CID 91728687

IUPAC10-O-but-3-yn-2-yl 1-O-nonyl decanedioate
SMILESC#CC(C)OC(=O)CCCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C23H40O4/c1-4-6-7-8-11-14-17-20-26-22(24)18-15-12-9-10-13-16-19-23(25)27-21(3)5-2/h2,21H,4,6-20H2,1,3H3
InChIKeyWETSOVSQDZZPPT-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.97
Rot. Bonds18

About 10-O-but-3-yn-2-yl 1-O-nonyl decanedioate

10-O-but-3-yn-2-yl 1-O-nonyl decanedioate (PubChem CID 91728687) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 10-O-but-3-yn-2-yl 1-O-nonyl decanedioate.

Molecular Properties

Compound Name10-O-but-3-yn-2-yl 1-O-nonyl decanedioate
PubChem CID91728687
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name10-O-but-3-yn-2-yl 1-O-nonyl decanedioate
SMILESC#CC(C)OC(=O)CCCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C23H40O4/c1-4-6-7-8-11-14-17-20-26-22(24)18-15-12-9-10-13-16-19-23(25)27-21(3)5-2/h2,21H,4,6-20H2,1,3H3
InChIKeyWETSOVSQDZZPPT-UHFFFAOYSA-N
XLogP5.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-O-but-3-yn-2-yl 1-O-decyl pentanedioate
CID 91705441
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate
CID 91702124
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448

Frequently Asked Questions

What is the IUPAC name of 10-O-but-3-yn-2-yl 1-O-nonyl decanedioate?
The IUPAC name of 10-O-but-3-yn-2-yl 1-O-nonyl decanedioate (CID 91728687) is 10-O-but-3-yn-2-yl 1-O-nonyl decanedioate.
What is the SMILES notation for 10-O-but-3-yn-2-yl 1-O-nonyl decanedioate?
The canonical SMILES for 10-O-but-3-yn-2-yl 1-O-nonyl decanedioate is C#CC(C)OC(=O)CCCCCCCCC(=O)OCCCCCCCCC.
What is the InChIKey of 10-O-but-3-yn-2-yl 1-O-nonyl decanedioate?
The InChIKey is WETSOVSQDZZPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-4-6-7-8-11-14-17-20-26-22(24)18-15-12-9-10-13-16-19-23(25)27-21(3)5-2/h2,21H,4,6-20H2,1,3H3.
What are the key properties of 10-O-but-3-yn-2-yl 1-O-nonyl decanedioate?
10-O-but-3-yn-2-yl 1-O-nonyl decanedioate has a molecular weight of 380.57 g/mol, XLogP of 5.97, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-but-3-yn-2-yl 1-O-nonyl decanedioate is sourced from PubChem (CID 91728687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).