(2-methyl-1-pentoxyprop-1-enyl)benzene

C15H22O — CID 162689985

IUPAC(2-methyl-1-pentoxyprop-1-enyl)benzene
SMILESCCCCCOC(=C(C)C)c1ccccc1
InChIInChI=1S/C15H22O/c1-4-5-9-12-16-15(13(2)3)14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyLXMSDQGCXQBKBP-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.64
Rot. Bonds6

About (2-methyl-1-pentoxyprop-1-enyl)benzene

(2-methyl-1-pentoxyprop-1-enyl)benzene (PubChem CID 162689985) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (2-methyl-1-pentoxyprop-1-enyl)benzene.

Molecular Properties

Compound Name(2-methyl-1-pentoxyprop-1-enyl)benzene
PubChem CID162689985
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(2-methyl-1-pentoxyprop-1-enyl)benzene
SMILESCCCCCOC(=C(C)C)c1ccccc1
InChIInChI=1S/C15H22O/c1-4-5-9-12-16-15(13(2)3)14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyLXMSDQGCXQBKBP-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(1-hexoxy-2-methylbut-1-enyl)benzene
CID 57323578
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
(111C)butyl benzoate
CID 11994383
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
benzoic acid;butyl acetate
CID 67420594

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-pentoxyprop-1-enyl)benzene?
The IUPAC name of (2-methyl-1-pentoxyprop-1-enyl)benzene (CID 162689985) is (2-methyl-1-pentoxyprop-1-enyl)benzene.
What is the SMILES notation for (2-methyl-1-pentoxyprop-1-enyl)benzene?
The canonical SMILES for (2-methyl-1-pentoxyprop-1-enyl)benzene is CCCCCOC(=C(C)C)c1ccccc1.
What is the InChIKey of (2-methyl-1-pentoxyprop-1-enyl)benzene?
The InChIKey is LXMSDQGCXQBKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-4-5-9-12-16-15(13(2)3)14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12H2,1-3H3.
What are the key properties of (2-methyl-1-pentoxyprop-1-enyl)benzene?
(2-methyl-1-pentoxyprop-1-enyl)benzene has a molecular weight of 218.34 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-pentoxyprop-1-enyl)benzene is sourced from PubChem (CID 162689985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).