(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate

C65H122O11 — CID 157298820

IUPAC(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate
SMILESCCCCCCCCC(CCCCCCCCC(C)=O)OC(C)=O.CCCCCCCCC(OC(C)=O)C(CCCCCCCC(C)=O)OC(C)=O.CCCCCCCCCC(CCCCCCCC(C)=O)OC(C)=O
InChIInChI=1S/C23H42O5.2C21H40O3/c1-5-6-7-8-11-14-17-22(27-20(3)25)23(28-21(4)26)18-15-12-9-10-13-16-19(2)24;1-4-5-6-7-11-14-17-21(24-20(3)23)18-15-12-9-8-10-13-16-19(2)22;1-4-5-6-7-8-11-14-17-21(24-20(3)23)18-15-12-9-10-13-16-19(2)22/h22-23H,5-18H2,1-4H3;2*21H,4-18H2,1-3H3
InChIKeyBBQQKJHWUPLMFI-UHFFFAOYSA-N
MW1079.68 g/mol
LogP18.68
Rot. Bonds52

About (10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate

(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate (PubChem CID 157298820) has the molecular formula C65H122O11 and a molecular weight of 1079.68 g/mol. Its IUPAC name is (10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate.

Molecular Properties

Compound Name(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate
PubChem CID157298820
Molecular FormulaC65H122O11
Molecular Weight1079.68 g/mol
Exact Mass1078.90
IUPAC Name(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate
SMILESCCCCCCCCC(CCCCCCCCC(C)=O)OC(C)=O.CCCCCCCCC(OC(C)=O)C(CCCCCCCC(C)=O)OC(C)=O.CCCCCCCCCC(CCCCCCCC(C)=O)OC(C)=O
InChIInChI=1S/C23H42O5.2C21H40O3/c1-5-6-7-8-11-14-17-22(27-20(3)25)23(28-21(4)26)18-15-12-9-10-13-16-19(2)24;1-4-5-6-7-11-14-17-21(24-20(3)23)18-15-12-9-8-10-13-16-19(2)22;1-4-5-6-7-8-11-14-17-21(24-20(3)23)18-15-12-9-10-13-16-19(2)22/h22-23H,5-18H2,1-4H3;2*21H,4-18H2,1-3H3
InChIKeyBBQQKJHWUPLMFI-UHFFFAOYSA-N
XLogP18.68
TPSA156.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds52
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.68
LogP ≤ 518.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate with MolForge

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Launch Full Analysis

Related Compounds

18-oxononadec-11-en-7-yl acetate
CID 76539164
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
12-acetyloxyoctadecanoate
CID 23370708
[(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate
CID 57435742
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
[(3S)-nonan-3-yl] acetate
CID 76967958
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991

Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate?
The IUPAC name of (10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate (CID 157298820) is (10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate.
What is the SMILES notation for (10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate?
The canonical SMILES for (10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate is CCCCCCCCC(CCCCCCCCC(C)=O)OC(C)=O.CCCCCCCCC(OC(C)=O)C(CCCCCCCC(C)=O)OC(C)=O.CCCCCCCCCC(CCCCCCCC(C)=O)OC(C)=O.
What is the InChIKey of (10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate?
The InChIKey is BBQQKJHWUPLMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5.2C21H40O3/c1-5-6-7-8-11-14-17-22(27-20(3)25)23(28-21(4)26)18-15-12-9-10-13-16-19(2)24;1-4-5-6-7-11-14-17-21(24-20(3)23)18-15-12-9-8-10-13-16-19(2)22;1-4-5-6-7-8-11-14-17-21(24-20(3)23)18-15-12-9-10-13-16-19(2)22/h22-23H,5-18H2,1-4H3;2*21H,4-18H2,1-3H3.
What are the key properties of (10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate?
(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate has a molecular weight of 1079.68 g/mol, XLogP of 18.68, 52 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate is sourced from PubChem (CID 157298820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).