(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate

C49H96O4 — CID 170848902

IUPAC(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCC(CCCCCCOC(=O)CCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C49H96O4/c1-5-7-9-11-13-15-17-19-21-23-25-29-36-42-48(50)52-44-38-32-27-28-34-40-47(46(3)4)41-35-31-33-39-45-53-49(51)43-37-30-26-24-22-20-18-16-14-12-10-8-6-2/h46-47H,5-45H2,1-4H3
InChIKeySSRNJAPRIBYGEO-UHFFFAOYSA-N
MW749.30 g/mol
LogP16.60
Rot. Bonds44

About (14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate

(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate (PubChem CID 170848902) has the molecular formula C49H96O4 and a molecular weight of 749.30 g/mol. Its IUPAC name is (14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate.

Molecular Properties

Compound Name(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate
PubChem CID170848902
Molecular FormulaC49H96O4
Molecular Weight749.30 g/mol
Exact Mass748.73
IUPAC Name(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCC(CCCCCCOC(=O)CCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C49H96O4/c1-5-7-9-11-13-15-17-19-21-23-25-29-36-42-48(50)52-44-38-32-27-28-34-40-47(46(3)4)41-35-31-33-39-45-53-49(51)43-37-30-26-24-22-20-18-16-14-12-10-8-6-2/h46-47H,5-45H2,1-4H3
InChIKeySSRNJAPRIBYGEO-UHFFFAOYSA-N
XLogP16.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.30
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (14-hexadecanoyloxy-8-propan-2-yltetradecyl) 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

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
(18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate
CID 170848916
dibutyl 4-propan-2-yltridecanedioate
CID 87116385
dibutyl 3-propan-2-ylhexadecanedioate
CID 87117021
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056

Frequently Asked Questions

What is the IUPAC name of (14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate?
The IUPAC name of (14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate (CID 170848902) is (14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate.
What is the SMILES notation for (14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate?
The canonical SMILES for (14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(CCCCCCOC(=O)CCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of (14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate?
The InChIKey is SSRNJAPRIBYGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96O4/c1-5-7-9-11-13-15-17-19-21-23-25-29-36-42-48(50)52-44-38-32-27-28-34-40-47(46(3)4)41-35-31-33-39-45-53-49(51)43-37-30-26-24-22-20-18-16-14-12-10-8-6-2/h46-47H,5-45H2,1-4H3.
What are the key properties of (14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate?
(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate has a molecular weight of 749.30 g/mol, XLogP of 16.60, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate is sourced from PubChem (CID 170848902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).