(18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate

C54H106O4 — CID 170848916

IUPAC(18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)CCC(CCCCCCCOC(=O)CCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C54H106O4/c1-6-8-10-12-14-16-18-20-22-24-26-32-38-44-53(55)57-48-40-34-28-30-36-42-51(5)46-47-52(50(3)4)43-37-31-29-35-41-49-58-54(56)45-39-33-27-25-23-21-19-17-15-13-11-9-7-2/h50-52H,6-49H2,1-5H3
InChIKeyHYTWXRBSEQRLBU-UHFFFAOYSA-N
MW819.44 g/mol
LogP18.41
Rot. Bonds48

About (18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate

(18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate (PubChem CID 170848916) has the molecular formula C54H106O4 and a molecular weight of 819.44 g/mol. Its IUPAC name is (18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate.

Molecular Properties

Compound Name(18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate
PubChem CID170848916
Molecular FormulaC54H106O4
Molecular Weight819.44 g/mol
Exact Mass818.81
IUPAC Name(18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)CCC(CCCCCCCOC(=O)CCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C54H106O4/c1-6-8-10-12-14-16-18-20-22-24-26-32-38-44-53(55)57-48-40-34-28-30-36-42-51(5)46-47-52(50(3)4)43-37-31-29-35-41-49-58-54(56)45-39-33-27-25-23-21-19-17-15-13-11-9-7-2/h50-52H,6-49H2,1-5H3
InChIKeyHYTWXRBSEQRLBU-UHFFFAOYSA-N
XLogP18.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.44
LogP ≤ 518.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate
CID 170848902
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
dipentyl 4-propan-2-ylheptadecanedioate
CID 87116716
dipentyl 3-propan-2-yloctadecanedioate
CID 87116554
dioctyl 3-propan-2-yldodecanedioate
CID 87116326
diheptyl 3-propan-2-yltetradecanedioate
CID 87116580
dipentyl 4-methylheptadecanedioate
CID 87117685
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylicosanedioate
CID 87117326
dioctyl 4-methylicosanedioate
CID 87117346
dibutyl 4-propan-2-yltridecanedioate
CID 87116385
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271

Frequently Asked Questions

What is the IUPAC name of (18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate?
The IUPAC name of (18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate (CID 170848916) is (18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate.
What is the SMILES notation for (18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate?
The canonical SMILES for (18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)CCC(CCCCCCCOC(=O)CCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of (18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate?
The InChIKey is HYTWXRBSEQRLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106O4/c1-6-8-10-12-14-16-18-20-22-24-26-32-38-44-53(55)57-48-40-34-28-30-36-42-51(5)46-47-52(50(3)4)43-37-31-29-35-41-49-58-54(56)45-39-33-27-25-23-21-19-17-15-13-11-9-7-2/h50-52H,6-49H2,1-5H3.
What are the key properties of (18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate?
(18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate has a molecular weight of 819.44 g/mol, XLogP of 18.41, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate is sourced from PubChem (CID 170848916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).