1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione

C57H102O7 — CID 123302466

IUPAC1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)CC(CC(=O)CCCCCCCC1OC1CCC1OC1CCCC)C(=O)CCCCCCCC1OC1CCCCCCCC
InChIInChI=1S/C57H102O7/c1-4-7-10-12-20-28-37-51-53(61-51)39-30-22-14-17-25-33-47(58)44-46(49(60)35-27-19-16-24-31-40-54-52(62-54)38-29-21-13-11-8-5-2)45-48(59)34-26-18-15-23-32-41-55-57(64-55)43-42-56-50(63-56)36-9-6-3/h46,50-57H,4-45H2,1-3H3
InChIKeyYNQWEVPVLTWRFA-UHFFFAOYSA-N
MW899.44 g/mol
LogP15.82
Rot. Bonds49

About 1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione

1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione (PubChem CID 123302466) has the molecular formula C57H102O7 and a molecular weight of 899.44 g/mol. Its IUPAC name is 1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione.

Molecular Properties

Compound Name1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione
PubChem CID123302466
Molecular FormulaC57H102O7
Molecular Weight899.44 g/mol
Exact Mass898.76
IUPAC Name1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)CC(CC(=O)CCCCCCCC1OC1CCC1OC1CCCC)C(=O)CCCCCCCC1OC1CCCCCCCC
InChIInChI=1S/C57H102O7/c1-4-7-10-12-20-28-37-51-53(61-51)39-30-22-14-17-25-33-47(58)44-46(49(60)35-27-19-16-24-31-40-54-52(62-54)38-29-21-13-11-8-5-2)45-48(59)34-26-18-15-23-32-41-55-57(64-55)43-42-56-50(63-56)36-9-6-3/h46,50-57H,4-45H2,1-3H3
InChIKeyYNQWEVPVLTWRFA-UHFFFAOYSA-N
XLogP15.82
TPSA101.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.44
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(3-pentyloxiran-2-yl)undecan-3-one
CID 88800789
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
2-butyl-3-undecyloxirane
CID 88518775
(2-hexadecanoyl-4-oxononadecyl)-trimethylazanium
CID 19378411
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
19-aminooctatriacontane-18,21-dione
CID 163964320
N,N-dimethyl-8-(3-octyloxiran-2-yl)octanamide
CID 19889031
3-pentyltridecane-2,5-dione
CID 54152418

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione?
The IUPAC name of 1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione (CID 123302466) is 1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione.
What is the SMILES notation for 1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione?
The canonical SMILES for 1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione is CCCCCCCCC1OC1CCCCCCCC(=O)CC(CC(=O)CCCCCCCC1OC1CCC1OC1CCCC)C(=O)CCCCCCCC1OC1CCCCCCCC.
What is the InChIKey of 1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione?
The InChIKey is YNQWEVPVLTWRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H102O7/c1-4-7-10-12-20-28-37-51-53(61-51)39-30-22-14-17-25-33-47(58)44-46(49(60)35-27-19-16-24-31-40-54-52(62-54)38-29-21-13-11-8-5-2)45-48(59)34-26-18-15-23-32-41-55-57(64-55)43-42-56-50(63-56)36-9-6-3/h46,50-57H,4-45H2,1-3H3.
What are the key properties of 1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione?
1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione has a molecular weight of 899.44 g/mol, XLogP of 15.82, 49 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione is sourced from PubChem (CID 123302466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).