[2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate

C41H80O4 — CID 10282874

IUPAC[2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O4/c1-37(2)31-27-23-19-15-11-7-9-13-17-21-25-29-33-39(42)44-35-41(5,6)36-45-40(43)34-30-26-22-18-14-10-8-12-16-20-24-28-32-38(3)4/h37-38H,7-36H2,1-6H3
InChIKeyAWNFRSYMBMFGLK-UHFFFAOYSA-N
MW637.09 g/mol
LogP13.33
Rot. Bonds34

About [2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate

[2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate (PubChem CID 10282874) has the molecular formula C41H80O4 and a molecular weight of 637.09 g/mol. Its IUPAC name is [2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
PubChem CID10282874
Molecular FormulaC41H80O4
Molecular Weight637.09 g/mol
Exact Mass636.61
IUPAC Name[2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O4/c1-37(2)31-27-23-19-15-11-7-9-13-17-21-25-29-33-39(42)44-35-41(5,6)36-45-40(43)34-30-26-22-18-14-10-8-12-16-20-24-28-32-38(3)4/h37-38H,7-36H2,1-6H3
InChIKeyAWNFRSYMBMFGLK-UHFFFAOYSA-N
XLogP13.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 513.33
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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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The IUPAC name of [2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate (CID 10282874) is [2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate.
What is the SMILES notation for [2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The canonical SMILES for [2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The InChIKey is AWNFRSYMBMFGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O4/c1-37(2)31-27-23-19-15-11-7-9-13-17-21-25-29-33-39(42)44-35-41(5,6)36-45-40(43)34-30-26-22-18-14-10-8-12-16-20-24-28-32-38(3)4/h37-38H,7-36H2,1-6H3.
What are the key properties of [2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
[2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate has a molecular weight of 637.09 g/mol, XLogP of 13.33, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate is sourced from PubChem (CID 10282874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).