5-hexanoyloxyhexyl hexanoate

C18H34O4 — CID 102240365

IUPAC5-hexanoyloxyhexyl hexanoate
SMILESCCCCCC(=O)OCCCCC(C)OC(=O)CCCCC
InChIInChI=1S/C18H34O4/c1-4-6-8-13-17(19)21-15-11-10-12-16(3)22-18(20)14-9-7-5-2/h16H,4-15H2,1-3H3
InChIKeyKYQUWMIZAXHUSR-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.79
Rot. Bonds14

About 5-hexanoyloxyhexyl hexanoate

5-hexanoyloxyhexyl hexanoate (PubChem CID 102240365) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 5-hexanoyloxyhexyl hexanoate.

Molecular Properties

Compound Name5-hexanoyloxyhexyl hexanoate
PubChem CID102240365
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name5-hexanoyloxyhexyl hexanoate
SMILESCCCCCC(=O)OCCCCC(C)OC(=O)CCCCC
InChIInChI=1S/C18H34O4/c1-4-6-8-13-17(19)21-15-11-10-12-16(3)22-18(20)14-9-7-5-2/h16H,4-15H2,1-3H3
InChIKeyKYQUWMIZAXHUSR-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.79
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
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
5-O-heptan-2-yl 1-O-(4-methylpentyl) pentanedioate
CID 91706913
nonan-2-yl undecanoate
CID 87368690

Frequently Asked Questions

What is the IUPAC name of 5-hexanoyloxyhexyl hexanoate?
The IUPAC name of 5-hexanoyloxyhexyl hexanoate (CID 102240365) is 5-hexanoyloxyhexyl hexanoate.
What is the SMILES notation for 5-hexanoyloxyhexyl hexanoate?
The canonical SMILES for 5-hexanoyloxyhexyl hexanoate is CCCCCC(=O)OCCCCC(C)OC(=O)CCCCC.
What is the InChIKey of 5-hexanoyloxyhexyl hexanoate?
The InChIKey is KYQUWMIZAXHUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-6-8-13-17(19)21-15-11-10-12-16(3)22-18(20)14-9-7-5-2/h16H,4-15H2,1-3H3.
What are the key properties of 5-hexanoyloxyhexyl hexanoate?
5-hexanoyloxyhexyl hexanoate has a molecular weight of 314.47 g/mol, XLogP of 4.79, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexanoyloxyhexyl hexanoate is sourced from PubChem (CID 102240365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).