(5-methyl-2-propylhexyl) 16-methylheptadecanoate

C28H56O2 — CID 152598986

IUPAC(5-methyl-2-propylhexyl) 16-methylheptadecanoate
SMILESCCCC(CCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C28H56O2/c1-6-19-27(23-22-26(4)5)24-30-28(29)21-18-16-14-12-10-8-7-9-11-13-15-17-20-25(2)3/h25-27H,6-24H2,1-5H3
InChIKeyYXCPJSLJVGPCSW-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.50
Rot. Bonds22

About (5-methyl-2-propylhexyl) 16-methylheptadecanoate

(5-methyl-2-propylhexyl) 16-methylheptadecanoate (PubChem CID 152598986) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is (5-methyl-2-propylhexyl) 16-methylheptadecanoate.

Molecular Properties

Compound Name(5-methyl-2-propylhexyl) 16-methylheptadecanoate
PubChem CID152598986
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name(5-methyl-2-propylhexyl) 16-methylheptadecanoate
SMILESCCCC(CCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C28H56O2/c1-6-19-27(23-22-26(4)5)24-30-28(29)21-18-16-14-12-10-8-7-9-11-13-15-17-20-25(2)3/h25-27H,6-24H2,1-5H3
InChIKeyYXCPJSLJVGPCSW-UHFFFAOYSA-N
XLogP9.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propylhexyl) 16-methylheptadecanoate 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

2-ethylbutyl 12-methyltridecanoate
CID 24821354
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
bis(2-methylpentyl) heptanedioate
CID 91718408
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
CID 131799650
[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
CID 131800490
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate
CID 131800259
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
CID 131799774
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
CID 131799710

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propylhexyl) 16-methylheptadecanoate?
The IUPAC name of (5-methyl-2-propylhexyl) 16-methylheptadecanoate (CID 152598986) is (5-methyl-2-propylhexyl) 16-methylheptadecanoate.
What is the SMILES notation for (5-methyl-2-propylhexyl) 16-methylheptadecanoate?
The canonical SMILES for (5-methyl-2-propylhexyl) 16-methylheptadecanoate is CCCC(CCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of (5-methyl-2-propylhexyl) 16-methylheptadecanoate?
The InChIKey is YXCPJSLJVGPCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-6-19-27(23-22-26(4)5)24-30-28(29)21-18-16-14-12-10-8-7-9-11-13-15-17-20-25(2)3/h25-27H,6-24H2,1-5H3.
What are the key properties of (5-methyl-2-propylhexyl) 16-methylheptadecanoate?
(5-methyl-2-propylhexyl) 16-methylheptadecanoate has a molecular weight of 424.75 g/mol, XLogP of 9.50, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propylhexyl) 16-methylheptadecanoate is sourced from PubChem (CID 152598986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).