2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate

C16H30O2 — CID 88895338

IUPAC2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate
SMILESC=CC(C)(C)CC(C)(C)OC(=O)CC(C)(C)CC
InChIInChI=1S/C16H30O2/c1-9-14(3,4)11-13(17)18-16(7,8)12-15(5,6)10-2/h10H,2,9,11-12H2,1,3-8H3
InChIKeyNWJFGQZHDPUKLQ-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.74
Rot. Bonds7

About 2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate

2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate (PubChem CID 88895338) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate.

Molecular Properties

Compound Name2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate
PubChem CID88895338
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate
SMILESC=CC(C)(C)CC(C)(C)OC(=O)CC(C)(C)CC
InChIInChI=1S/C16H30O2/c1-9-14(3,4)11-13(17)18-16(7,8)12-15(5,6)10-2/h10H,2,9,11-12H2,1,3-8H3
InChIKeyNWJFGQZHDPUKLQ-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate?
The IUPAC name of 2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate (CID 88895338) is 2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate.
What is the SMILES notation for 2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate?
The canonical SMILES for 2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate is C=CC(C)(C)CC(C)(C)OC(=O)CC(C)(C)CC.
What is the InChIKey of 2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate?
The InChIKey is NWJFGQZHDPUKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-9-14(3,4)11-13(17)18-16(7,8)12-15(5,6)10-2/h10H,2,9,11-12H2,1,3-8H3.
What are the key properties of 2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate?
2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate has a molecular weight of 254.41 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylhex-5-en-2-yl 3,3-dimethylpentanoate is sourced from PubChem (CID 88895338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).