1-O-dodecyl 6-O-hexan-2-yl hexanedioate

C24H46O4 — CID 91714154

IUPAC1-O-dodecyl 6-O-hexan-2-yl hexanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CCCC
InChIInChI=1S/C24H46O4/c1-4-6-8-9-10-11-12-13-14-17-21-27-23(25)19-15-16-20-24(26)28-22(3)18-7-5-2/h22H,4-21H2,1-3H3
InChIKeyOAYWQBYGZYFWHP-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.13
Rot. Bonds20

About 1-O-dodecyl 6-O-hexan-2-yl hexanedioate

1-O-dodecyl 6-O-hexan-2-yl hexanedioate (PubChem CID 91714154) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 1-O-dodecyl 6-O-hexan-2-yl hexanedioate.

Molecular Properties

Compound Name1-O-dodecyl 6-O-hexan-2-yl hexanedioate
PubChem CID91714154
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name1-O-dodecyl 6-O-hexan-2-yl hexanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CCCC
InChIInChI=1S/C24H46O4/c1-4-6-8-9-10-11-12-13-14-17-21-27-23(25)19-15-16-20-24(26)28-22(3)18-7-5-2/h22H,4-21H2,1-3H3
InChIKeyOAYWQBYGZYFWHP-UHFFFAOYSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.13
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
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
5-hexanoyloxyhexyl hexanoate
CID 102240365
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate
CID 91710549
CID 165051980
CID 165051980

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 6-O-hexan-2-yl hexanedioate?
The IUPAC name of 1-O-dodecyl 6-O-hexan-2-yl hexanedioate (CID 91714154) is 1-O-dodecyl 6-O-hexan-2-yl hexanedioate.
What is the SMILES notation for 1-O-dodecyl 6-O-hexan-2-yl hexanedioate?
The canonical SMILES for 1-O-dodecyl 6-O-hexan-2-yl hexanedioate is CCCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CCCC.
What is the InChIKey of 1-O-dodecyl 6-O-hexan-2-yl hexanedioate?
The InChIKey is OAYWQBYGZYFWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-6-8-9-10-11-12-13-14-17-21-27-23(25)19-15-16-20-24(26)28-22(3)18-7-5-2/h22H,4-21H2,1-3H3.
What are the key properties of 1-O-dodecyl 6-O-hexan-2-yl hexanedioate?
1-O-dodecyl 6-O-hexan-2-yl hexanedioate has a molecular weight of 398.63 g/mol, XLogP of 7.13, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 6-O-hexan-2-yl hexanedioate is sourced from PubChem (CID 91714154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).