2,4,4-trimethylheptyl hexanoate

C16H32O2 — CID 156561656

IUPAC2,4,4-trimethylheptyl hexanoate
SMILESCCCCCC(=O)OCC(C)CC(C)(C)CCC
InChIInChI=1S/C16H32O2/c1-6-8-9-10-15(17)18-13-14(3)12-16(4,5)11-7-2/h14H,6-13H2,1-5H3
InChIKeyGNUMQKNZDWKMNU-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.96
Rot. Bonds10

About 2,4,4-trimethylheptyl hexanoate

2,4,4-trimethylheptyl hexanoate (PubChem CID 156561656) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 2,4,4-trimethylheptyl hexanoate.

Molecular Properties

Compound Name2,4,4-trimethylheptyl hexanoate
PubChem CID156561656
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name2,4,4-trimethylheptyl hexanoate
SMILESCCCCCC(=O)OCC(C)CC(C)(C)CCC
InChIInChI=1S/C16H32O2/c1-6-8-9-10-15(17)18-13-14(3)12-16(4,5)11-7-2/h14H,6-13H2,1-5H3
InChIKeyGNUMQKNZDWKMNU-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.96
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

(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
2-methylundecyl undecanoate
CID 71429255
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate
CID 167210266
1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
2,2,4-trimethylpentyl dodecanoate
CID 3018230
[4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate
CID 166042620
2,4-dimethylheptyl dodecanoate
CID 177339662
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylheptyl hexanoate?
The IUPAC name of 2,4,4-trimethylheptyl hexanoate (CID 156561656) is 2,4,4-trimethylheptyl hexanoate.
What is the SMILES notation for 2,4,4-trimethylheptyl hexanoate?
The canonical SMILES for 2,4,4-trimethylheptyl hexanoate is CCCCCC(=O)OCC(C)CC(C)(C)CCC.
What is the InChIKey of 2,4,4-trimethylheptyl hexanoate?
The InChIKey is GNUMQKNZDWKMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-6-8-9-10-15(17)18-13-14(3)12-16(4,5)11-7-2/h14H,6-13H2,1-5H3.
What are the key properties of 2,4,4-trimethylheptyl hexanoate?
2,4,4-trimethylheptyl hexanoate has a molecular weight of 256.43 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylheptyl hexanoate is sourced from PubChem (CID 156561656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).