6-O-octan-2-yl 1-O-tetradecyl hexanedioate

C28H54O4 — CID 91714170

IUPAC6-O-octan-2-yl 1-O-tetradecyl hexanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-8-10-11-12-13-14-15-16-17-21-25-31-27(29)23-19-20-24-28(30)32-26(3)22-18-9-7-5-2/h26H,4-25H2,1-3H3
InChIKeyXMFDVWZOSCUURU-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.69
Rot. Bonds24

About 6-O-octan-2-yl 1-O-tetradecyl hexanedioate

6-O-octan-2-yl 1-O-tetradecyl hexanedioate (PubChem CID 91714170) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 6-O-octan-2-yl 1-O-tetradecyl hexanedioate.

Molecular Properties

Compound Name6-O-octan-2-yl 1-O-tetradecyl hexanedioate
PubChem CID91714170
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name6-O-octan-2-yl 1-O-tetradecyl hexanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-8-10-11-12-13-14-15-16-17-21-25-31-27(29)23-19-20-24-28(30)32-26(3)22-18-9-7-5-2/h26H,4-25H2,1-3H3
InChIKeyXMFDVWZOSCUURU-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

5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
5-hexanoyloxyhexyl hexanoate
CID 102240365
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127

Frequently Asked Questions

What is the IUPAC name of 6-O-octan-2-yl 1-O-tetradecyl hexanedioate?
The IUPAC name of 6-O-octan-2-yl 1-O-tetradecyl hexanedioate (CID 91714170) is 6-O-octan-2-yl 1-O-tetradecyl hexanedioate.
What is the SMILES notation for 6-O-octan-2-yl 1-O-tetradecyl hexanedioate?
The canonical SMILES for 6-O-octan-2-yl 1-O-tetradecyl hexanedioate is CCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CCCCCC.
What is the InChIKey of 6-O-octan-2-yl 1-O-tetradecyl hexanedioate?
The InChIKey is XMFDVWZOSCUURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-6-8-10-11-12-13-14-15-16-17-21-25-31-27(29)23-19-20-24-28(30)32-26(3)22-18-9-7-5-2/h26H,4-25H2,1-3H3.
What are the key properties of 6-O-octan-2-yl 1-O-tetradecyl hexanedioate?
6-O-octan-2-yl 1-O-tetradecyl hexanedioate 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 6-O-octan-2-yl 1-O-tetradecyl hexanedioate is sourced from PubChem (CID 91714170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).