(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate

C50H98O4 — CID 170848877

IUPAC(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCCC(C)CCC(C)CCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C50H98O4/c1-5-7-9-11-13-15-17-19-21-29-35-41-49(51)53-45-37-31-25-23-27-33-39-47(3)43-44-48(4)40-34-28-24-26-32-38-46-54-50(52)42-36-30-22-20-18-16-14-12-10-8-6-2/h47-48H,5-46H2,1-4H3
InChIKeyPSCOTYYDSJYECU-UHFFFAOYSA-N
MW763.33 g/mol
LogP16.99
Rot. Bonds45

About (9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate

(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate (PubChem CID 170848877) has the molecular formula C50H98O4 and a molecular weight of 763.33 g/mol. Its IUPAC name is (9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate.

Molecular Properties

Compound Name(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
PubChem CID170848877
Molecular FormulaC50H98O4
Molecular Weight763.33 g/mol
Exact Mass762.75
IUPAC Name(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCCC(C)CCC(C)CCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C50H98O4/c1-5-7-9-11-13-15-17-19-21-29-35-41-49(51)53-45-37-31-25-23-27-33-39-47(3)43-44-48(4)40-34-28-24-26-32-38-46-54-50(52)42-36-30-22-20-18-16-14-12-10-8-6-2/h47-48H,5-46H2,1-4H3
InChIKeyPSCOTYYDSJYECU-UHFFFAOYSA-N
XLogP16.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.33
LogP ≤ 516.99
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

dioctyl 4-methylicosanedioate
CID 87117346
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271
hexadecyl 12-methyltetradecanoate
CID 134812024
diheptyl 3-methyldodecanedioate
CID 87115928
tricosyl 12-methyltetradecanoate
CID 134812031
bis(3-methyltetradecyl) hexanedioate
CID 177339640
nonyl 4-methyldodecanoate
CID 135391572
4-methyloctyl octanoate
CID 177339666
4-methyloctyl decanoate
CID 177339654

Frequently Asked Questions

What is the IUPAC name of (9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate?
The IUPAC name of (9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate (CID 170848877) is (9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate.
What is the SMILES notation for (9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate?
The canonical SMILES for (9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate is CCCCCCCCCCCCCC(=O)OCCCCCCCCC(C)CCC(C)CCCCCCCCOC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate?
The InChIKey is PSCOTYYDSJYECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O4/c1-5-7-9-11-13-15-17-19-21-29-35-41-49(51)53-45-37-31-25-23-27-33-39-47(3)43-44-48(4)40-34-28-24-26-32-38-46-54-50(52)42-36-30-22-20-18-16-14-12-10-8-6-2/h47-48H,5-46H2,1-4H3.
What are the key properties of (9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate?
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate has a molecular weight of 763.33 g/mol, XLogP of 16.99, 45 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate is sourced from PubChem (CID 170848877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).