9-octyloctadecan-9-yl acetate

C28H56O2 — CID 87256953

IUPAC9-octyloctadecan-9-yl acetate
SMILESCCCCCCCCCC(CCCCCCCC)(CCCCCCCC)OC(C)=O
InChIInChI=1S/C28H56O2/c1-5-8-11-14-17-20-23-26-28(30-27(4)29,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3/h5-26H2,1-4H3
InChIKeyZQXHXOARRMYPDV-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.93
Rot. Bonds23

About 9-octyloctadecan-9-yl acetate

9-octyloctadecan-9-yl acetate (PubChem CID 87256953) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is 9-octyloctadecan-9-yl acetate.

Molecular Properties

Compound Name9-octyloctadecan-9-yl acetate
PubChem CID87256953
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name9-octyloctadecan-9-yl acetate
SMILESCCCCCCCCCC(CCCCCCCC)(CCCCCCCC)OC(C)=O
InChIInChI=1S/C28H56O2/c1-5-8-11-14-17-20-23-26-28(30-27(4)29,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3/h5-26H2,1-4H3
InChIKeyZQXHXOARRMYPDV-UHFFFAOYSA-N
XLogP9.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

13-dodecylpentacosan-13-yl acetate
CID 57064481
5-propyldecan-5-yl acetate
CID 172855546
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
3-acetyloxyundecan-3-yl acetate
CID 138404207
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
(2S)-2-acetyloxy-2-hydroxypentadecanoic acid
CID 175076538
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
(2-acetyloxy-2-ethylhexyl) acetate
CID 131843569
2-acetyloxy-2-propyloctanoic acid
CID 175290994
3-chlorooctan-3-yl acetate
CID 142628570
2-acetamidooctan-2-yl acetate
CID 88542217
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569

Frequently Asked Questions

What is the IUPAC name of 9-octyloctadecan-9-yl acetate?
The IUPAC name of 9-octyloctadecan-9-yl acetate (CID 87256953) is 9-octyloctadecan-9-yl acetate.
What is the SMILES notation for 9-octyloctadecan-9-yl acetate?
The canonical SMILES for 9-octyloctadecan-9-yl acetate is CCCCCCCCCC(CCCCCCCC)(CCCCCCCC)OC(C)=O.
What is the InChIKey of 9-octyloctadecan-9-yl acetate?
The InChIKey is ZQXHXOARRMYPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-5-8-11-14-17-20-23-26-28(30-27(4)29,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3/h5-26H2,1-4H3.
What are the key properties of 9-octyloctadecan-9-yl acetate?
9-octyloctadecan-9-yl acetate has a molecular weight of 424.75 g/mol, XLogP of 9.93, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octyloctadecan-9-yl acetate is sourced from PubChem (CID 87256953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).