4-O-decan-2-yl 1-O-tetradecyl butanedioate

C28H54O4 — CID 91710519

IUPAC4-O-decan-2-yl 1-O-tetradecyl butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-31-27(29)23-24-28(30)32-26(3)22-20-18-11-9-7-5-2/h26H,4-25H2,1-3H3
InChIKeyPNHTXVCDHJHBTD-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.69
Rot. Bonds24

About 4-O-decan-2-yl 1-O-tetradecyl butanedioate

4-O-decan-2-yl 1-O-tetradecyl butanedioate (PubChem CID 91710519) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-tetradecyl butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-tetradecyl butanedioate
PubChem CID91710519
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name4-O-decan-2-yl 1-O-tetradecyl butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-31-27(29)23-24-28(30)32-26(3)22-20-18-11-9-7-5-2/h26H,4-25H2,1-3H3
InChIKeyPNHTXVCDHJHBTD-UHFFFAOYSA-N
XLogP8.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.69
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-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate
CID 91710549
5-hexanoyloxyhexyl hexanoate
CID 102240365
1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate
CID 91702203
4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate
CID 91710544
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867

Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-tetradecyl butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-tetradecyl butanedioate (CID 91710519) is 4-O-decan-2-yl 1-O-tetradecyl butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-tetradecyl butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-tetradecyl butanedioate is CCCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of 4-O-decan-2-yl 1-O-tetradecyl butanedioate?
The InChIKey is PNHTXVCDHJHBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-31-27(29)23-24-28(30)32-26(3)22-20-18-11-9-7-5-2/h26H,4-25H2,1-3H3.
What are the key properties of 4-O-decan-2-yl 1-O-tetradecyl butanedioate?
4-O-decan-2-yl 1-O-tetradecyl butanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.69, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-tetradecyl butanedioate is sourced from PubChem (CID 91710519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).