16-methylheptadecyl 3,5,5-trimethylhexanoate

C27H54O2 — CID 19704608

IUPAC16-methylheptadecyl 3,5,5-trimethylhexanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C27H54O2/c1-24(2)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-26(28)22-25(3)23-27(4,5)6/h24-25H,7-23H2,1-6H3
InChIKeyONJJOWWTHJFYOO-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.11
Rot. Bonds19

About 16-methylheptadecyl 3,5,5-trimethylhexanoate

16-methylheptadecyl 3,5,5-trimethylhexanoate (PubChem CID 19704608) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 16-methylheptadecyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name16-methylheptadecyl 3,5,5-trimethylhexanoate
PubChem CID19704608
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name16-methylheptadecyl 3,5,5-trimethylhexanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C27H54O2/c1-24(2)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-26(28)22-25(3)23-27(4,5)6/h24-25H,7-23H2,1-6H3
InChIKeyONJJOWWTHJFYOO-UHFFFAOYSA-N
XLogP9.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-ethylhexyl) adipate
CID 7641
Bis(2-ethylhexyl) azelate
CID 7642
Diisodecyl Adipate
CID 33733
Isoamyl Laurate
CID 61386
Isoamyl palmitate
CID 3019031
Di-2-ethylhexyl sebacate
CID 31218
Diisononyl Adipate
CID 6427097
Isoamyl myristate
CID 95950
Ethylhexyl Palmitate
CID 62851
Cetearyl Ethylhexanoate
CID 42956
Diisooctyl Sebacate
CID 117949
2-Methylbutyl laurate
CID 550764

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl 3,5,5-trimethylhexanoate?
The IUPAC name of 16-methylheptadecyl 3,5,5-trimethylhexanoate (CID 19704608) is 16-methylheptadecyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for 16-methylheptadecyl 3,5,5-trimethylhexanoate?
The canonical SMILES for 16-methylheptadecyl 3,5,5-trimethylhexanoate is CC(C)CCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 16-methylheptadecyl 3,5,5-trimethylhexanoate?
The InChIKey is ONJJOWWTHJFYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-24(2)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-26(28)22-25(3)23-27(4,5)6/h24-25H,7-23H2,1-6H3.
What are the key properties of 16-methylheptadecyl 3,5,5-trimethylhexanoate?
16-methylheptadecyl 3,5,5-trimethylhexanoate has a molecular weight of 410.73 g/mol, XLogP of 9.11, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 19704608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).