(3-methyl-1-phenylbut-3-enyl) formate

C12H14O2 — CID 143506419

IUPAC(3-methyl-1-phenylbut-3-enyl) formate
SMILESC=C(C)CC(OC=O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-10(2)8-12(14-9-13)11-6-4-3-5-7-11/h3-7,9,12H,1,8H2,2H3
InChIKeyNKXGIVZOMKMVNB-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.87
Rot. Bonds5

About (3-methyl-1-phenylbut-3-enyl) formate

(3-methyl-1-phenylbut-3-enyl) formate (PubChem CID 143506419) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3-methyl-1-phenylbut-3-enyl) formate.

Molecular Properties

Compound Name(3-methyl-1-phenylbut-3-enyl) formate
PubChem CID143506419
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(3-methyl-1-phenylbut-3-enyl) formate
SMILESC=C(C)CC(OC=O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-10(2)8-12(14-9-13)11-6-4-3-5-7-11/h3-7,9,12H,1,8H2,2H3
InChIKeyNKXGIVZOMKMVNB-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpentyl formate
CID 54289292
1-phenylheptyl formate
CID 174746901
1-phenylnonyl formate
CID 174585088
1-phenyldodecyl formate
CID 91598065
(2-nitro-1-phenylethyl) formate
CID 57260888
[(1R)-1-phenylethyl] formate
CID 76963066
[(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate
CID 100956986
1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene
CID 154574172
(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate
CID 156764515
N-(3-methyl-1-phenylbut-3-enyl)acetamide
CID 69439748
ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate
CID 134956272
(3-methyl-1-phenylbut-3-enyl)hydrazine
CID 105199371

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenylbut-3-enyl) formate?
The IUPAC name of (3-methyl-1-phenylbut-3-enyl) formate (CID 143506419) is (3-methyl-1-phenylbut-3-enyl) formate.
What is the SMILES notation for (3-methyl-1-phenylbut-3-enyl) formate?
The canonical SMILES for (3-methyl-1-phenylbut-3-enyl) formate is C=C(C)CC(OC=O)c1ccccc1.
What is the InChIKey of (3-methyl-1-phenylbut-3-enyl) formate?
The InChIKey is NKXGIVZOMKMVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-10(2)8-12(14-9-13)11-6-4-3-5-7-11/h3-7,9,12H,1,8H2,2H3.
What are the key properties of (3-methyl-1-phenylbut-3-enyl) formate?
(3-methyl-1-phenylbut-3-enyl) formate has a molecular weight of 190.24 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenylbut-3-enyl) formate is sourced from PubChem (CID 143506419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).