3,5,5-trimethylhex-1-enyl benzoate

C16H22O2 — CID 151994921

IUPAC3,5,5-trimethylhex-1-enyl benzoate
SMILESCC(C=COC(=O)c1ccccc1)CC(C)(C)C
InChIInChI=1S/C16H22O2/c1-13(12-16(2,3)4)10-11-18-15(17)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3
InChIKeyUFLRFFVUUNXHRQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.43
Rot. Bonds4

About 3,5,5-trimethylhex-1-enyl benzoate

3,5,5-trimethylhex-1-enyl benzoate (PubChem CID 151994921) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3,5,5-trimethylhex-1-enyl benzoate.

Molecular Properties

Compound Name3,5,5-trimethylhex-1-enyl benzoate
PubChem CID151994921
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3,5,5-trimethylhex-1-enyl benzoate
SMILESCC(C=COC(=O)c1ccccc1)CC(C)(C)C
InChIInChI=1S/C16H22O2/c1-13(12-16(2,3)4)10-11-18-15(17)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3
InChIKeyUFLRFFVUUNXHRQ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
[(Z)-prop-1-enyl] benzoate
CID 11412549
2-methoxyethenyl benzoate
CID 68559568
3-chloroprop-1-enyl benzoate
CID 54428210
(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
CID 12840355
2-(dimethylamino)ethenyl benzoate
CID 129240489
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
2,2,4-trimethylpentyl benzoate
CID 146500869
[(Z)-3-methylbut-1-enyl] 4-methoxybenzoate
CID 135086590
2-methylprop-1-enyl benzoate
CID 10487501
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylhex-1-enyl benzoate?
The IUPAC name of 3,5,5-trimethylhex-1-enyl benzoate (CID 151994921) is 3,5,5-trimethylhex-1-enyl benzoate.
What is the SMILES notation for 3,5,5-trimethylhex-1-enyl benzoate?
The canonical SMILES for 3,5,5-trimethylhex-1-enyl benzoate is CC(C=COC(=O)c1ccccc1)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethylhex-1-enyl benzoate?
The InChIKey is UFLRFFVUUNXHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-13(12-16(2,3)4)10-11-18-15(17)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3.
What are the key properties of 3,5,5-trimethylhex-1-enyl benzoate?
3,5,5-trimethylhex-1-enyl benzoate has a molecular weight of 246.35 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylhex-1-enyl benzoate is sourced from PubChem (CID 151994921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).