1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate

C28H54O4 — CID 91713741

IUPAC1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C28H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-27(29)21-18-19-22-28(30)32-26(4)24-25(2)3/h25-26H,5-24H2,1-4H3
InChIKeyHPRRSOMZSPBFEO-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.55
Rot. Bonds23

About 1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate

1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate (PubChem CID 91713741) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate.

Molecular Properties

Compound Name1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
PubChem CID91713741
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C28H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-27(29)21-18-19-22-28(30)32-26(4)24-25(2)3/h25-26H,5-24H2,1-4H3
InChIKeyHPRRSOMZSPBFEO-UHFFFAOYSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.55
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-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
CID 91701966
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
5-hexanoyloxyhexyl hexanoate
CID 102240365
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824

Frequently Asked Questions

What is the IUPAC name of 1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate?
The IUPAC name of 1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate (CID 91713741) is 1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate.
What is the SMILES notation for 1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate?
The canonical SMILES for 1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate is CCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CC(C)C.
What is the InChIKey of 1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate?
The InChIKey is HPRRSOMZSPBFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-27(29)21-18-19-22-28(30)32-26(4)24-25(2)3/h25-26H,5-24H2,1-4H3.
What are the key properties of 1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate?
1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.55, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate is sourced from PubChem (CID 91713741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).