1-O-propyl 10-O-tetradecyl decanedioate

C27H52O4 — CID 91736271

IUPAC1-O-propyl 10-O-tetradecyl decanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCC
InChIInChI=1S/C27H52O4/c1-3-5-6-7-8-9-10-11-12-15-18-21-25-31-27(29)23-20-17-14-13-16-19-22-26(28)30-24-4-2/h3-25H2,1-2H3
InChIKeyHXDOXHKUDLJJJK-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.30
Rot. Bonds24

About 1-O-propyl 10-O-tetradecyl decanedioate

1-O-propyl 10-O-tetradecyl decanedioate (PubChem CID 91736271) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 1-O-propyl 10-O-tetradecyl decanedioate.

Molecular Properties

Compound Name1-O-propyl 10-O-tetradecyl decanedioate
PubChem CID91736271
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name1-O-propyl 10-O-tetradecyl decanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCC
InChIInChI=1S/C27H52O4/c1-3-5-6-7-8-9-10-11-12-15-18-21-25-31-27(29)23-20-17-14-13-16-19-22-26(28)30-24-4-2/h3-25H2,1-2H3
InChIKeyHXDOXHKUDLJJJK-UHFFFAOYSA-N
XLogP8.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.30
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
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

Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 10-O-tetradecyl decanedioate?
The IUPAC name of 1-O-propyl 10-O-tetradecyl decanedioate (CID 91736271) is 1-O-propyl 10-O-tetradecyl decanedioate.
What is the SMILES notation for 1-O-propyl 10-O-tetradecyl decanedioate?
The canonical SMILES for 1-O-propyl 10-O-tetradecyl decanedioate is CCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCC.
What is the InChIKey of 1-O-propyl 10-O-tetradecyl decanedioate?
The InChIKey is HXDOXHKUDLJJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-3-5-6-7-8-9-10-11-12-15-18-21-25-31-27(29)23-20-17-14-13-16-19-22-26(28)30-24-4-2/h3-25H2,1-2H3.
What are the key properties of 1-O-propyl 10-O-tetradecyl decanedioate?
1-O-propyl 10-O-tetradecyl decanedioate has a molecular weight of 440.71 g/mol, XLogP of 8.30, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 10-O-tetradecyl decanedioate is sourced from PubChem (CID 91736271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).