2-methylpropyl 2-octadecanoyloxyoctadecanoate

C40H78O4 — CID 139602810

IUPAC2-methylpropyl 2-octadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OCC(C)C
InChIInChI=1S/C40H78O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)44-38(40(42)43-36-37(3)4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38H,5-36H2,1-4H3
InChIKeyWFQHUBLNBDSGMH-UHFFFAOYSA-N
MW623.06 g/mol
LogP13.23
Rot. Bonds35

About 2-methylpropyl 2-octadecanoyloxyoctadecanoate

2-methylpropyl 2-octadecanoyloxyoctadecanoate (PubChem CID 139602810) has the molecular formula C40H78O4 and a molecular weight of 623.06 g/mol. Its IUPAC name is 2-methylpropyl 2-octadecanoyloxyoctadecanoate.

Molecular Properties

Compound Name2-methylpropyl 2-octadecanoyloxyoctadecanoate
PubChem CID139602810
Molecular FormulaC40H78O4
Molecular Weight623.06 g/mol
Exact Mass622.59
IUPAC Name2-methylpropyl 2-octadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OCC(C)C
InChIInChI=1S/C40H78O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)44-38(40(42)43-36-37(3)4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38H,5-36H2,1-4H3
InChIKeyWFQHUBLNBDSGMH-UHFFFAOYSA-N
XLogP13.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 513.23
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-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate
CID 23325238
2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-hexadecanoyloxypentadecanoic acid
CID 133048852
ethyl 2-butanoyloxyheptanoate
CID 134605685
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate
CID 173090365
[(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate
CID 131810576
[(2R)-1-(12-methyltridecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 20-methylhenicosanoate
CID 131808891
[(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131775537

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-octadecanoyloxyoctadecanoate?
The IUPAC name of 2-methylpropyl 2-octadecanoyloxyoctadecanoate (CID 139602810) is 2-methylpropyl 2-octadecanoyloxyoctadecanoate.
What is the SMILES notation for 2-methylpropyl 2-octadecanoyloxyoctadecanoate?
The canonical SMILES for 2-methylpropyl 2-octadecanoyloxyoctadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-octadecanoyloxyoctadecanoate?
The InChIKey is WFQHUBLNBDSGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)44-38(40(42)43-36-37(3)4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38H,5-36H2,1-4H3.
What are the key properties of 2-methylpropyl 2-octadecanoyloxyoctadecanoate?
2-methylpropyl 2-octadecanoyloxyoctadecanoate has a molecular weight of 623.06 g/mol, XLogP of 13.23, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-octadecanoyloxyoctadecanoate is sourced from PubChem (CID 139602810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).