non-1-en-2-yl benzoate

C16H22O2 — CID 18421349

IUPACnon-1-en-2-yl benzoate
SMILESC=C(CCCCCCC)OC(=O)c1ccccc1
InChIInChI=1S/C16H22O2/c1-3-4-5-6-8-11-14(2)18-16(17)15-12-9-7-10-13-15/h7,9-10,12-13H,2-6,8,11H2,1H3
InChIKeyUSSPOOQMIXYWID-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.72
Rot. Bonds8

About non-1-en-2-yl benzoate

non-1-en-2-yl benzoate (PubChem CID 18421349) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is non-1-en-2-yl benzoate.

Molecular Properties

Compound Namenon-1-en-2-yl benzoate
PubChem CID18421349
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namenon-1-en-2-yl benzoate
SMILESC=C(CCCCCCC)OC(=O)c1ccccc1
InChIInChI=1S/C16H22O2/c1-3-4-5-6-8-11-14(2)18-16(17)15-12-9-7-10-13-15/h7,9-10,12-13H,2-6,8,11H2,1H3
InChIKeyUSSPOOQMIXYWID-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pent-1-en-2-yl benzoate
CID 13444592
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
6-phenylmethoxyhex-1-en-2-yl benzoate
CID 73010412
dodec-1-en-2-yl hydrogen carbonate
CID 87655862
hex-1-en-2-yl 3-methoxybenzoate
CID 73010414
hex-1-en-2-yl 4-(trifluoromethyl)benzoate
CID 11425746
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
dibenzoyl octanedioate
CID 175475842
1-phenylheptadecan-1-one
CID 577626
methyl benzoate;undecan-6-one
CID 174958584
[(3E)-nona-1,3-dien-2-yl] benzoate
CID 101413594

Frequently Asked Questions

What is the IUPAC name of non-1-en-2-yl benzoate?
The IUPAC name of non-1-en-2-yl benzoate (CID 18421349) is non-1-en-2-yl benzoate.
What is the SMILES notation for non-1-en-2-yl benzoate?
The canonical SMILES for non-1-en-2-yl benzoate is C=C(CCCCCCC)OC(=O)c1ccccc1.
What is the InChIKey of non-1-en-2-yl benzoate?
The InChIKey is USSPOOQMIXYWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-4-5-6-8-11-14(2)18-16(17)15-12-9-7-10-13-15/h7,9-10,12-13H,2-6,8,11H2,1H3.
What are the key properties of non-1-en-2-yl benzoate?
non-1-en-2-yl benzoate has a molecular weight of 246.35 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for non-1-en-2-yl benzoate is sourced from PubChem (CID 18421349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).