16-methylheptadecyl 2,2,3-trimethylhexanoate

C27H54O2 — CID 19704601

IUPAC16-methylheptadecyl 2,2,3-trimethylhexanoate
SMILESCCCC(C)C(C)(C)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C27H54O2/c1-7-21-25(4)27(5,6)26(28)29-23-20-18-16-14-12-10-8-9-11-13-15-17-19-22-24(2)3/h24-25H,7-23H2,1-6H3
InChIKeyYVQQPZOZBANATK-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.11
Rot. Bonds20

About 16-methylheptadecyl 2,2,3-trimethylhexanoate

16-methylheptadecyl 2,2,3-trimethylhexanoate (PubChem CID 19704601) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 16-methylheptadecyl 2,2,3-trimethylhexanoate.

Molecular Properties

Compound Name16-methylheptadecyl 2,2,3-trimethylhexanoate
PubChem CID19704601
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name16-methylheptadecyl 2,2,3-trimethylhexanoate
SMILESCCCC(C)C(C)(C)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C27H54O2/c1-7-21-25(4)27(5,6)26(28)29-23-20-18-16-14-12-10-8-9-11-13-15-17-19-22-24(2)3/h24-25H,7-23H2,1-6H3
InChIKeyYVQQPZOZBANATK-UHFFFAOYSA-N
XLogP9.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
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

6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate
CID 3023049
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250
1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
CID 87276617
5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate
CID 175047806
tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate
CID 121388126
bis(14-methylpentadecyl) oxalate
CID 88541014

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl 2,2,3-trimethylhexanoate?
The IUPAC name of 16-methylheptadecyl 2,2,3-trimethylhexanoate (CID 19704601) is 16-methylheptadecyl 2,2,3-trimethylhexanoate.
What is the SMILES notation for 16-methylheptadecyl 2,2,3-trimethylhexanoate?
The canonical SMILES for 16-methylheptadecyl 2,2,3-trimethylhexanoate is CCCC(C)C(C)(C)C(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl 2,2,3-trimethylhexanoate?
The InChIKey is YVQQPZOZBANATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-7-21-25(4)27(5,6)26(28)29-23-20-18-16-14-12-10-8-9-11-13-15-17-19-22-24(2)3/h24-25H,7-23H2,1-6H3.
What are the key properties of 16-methylheptadecyl 2,2,3-trimethylhexanoate?
16-methylheptadecyl 2,2,3-trimethylhexanoate has a molecular weight of 410.73 g/mol, XLogP of 9.11, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 2,2,3-trimethylhexanoate is sourced from PubChem (CID 19704601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).