(2-methyl-1-phenylpent-4-enyl) acetate

C14H18O2 — CID 171782588

IUPAC(2-methyl-1-phenylpent-4-enyl) acetate
SMILESC=CCC(C)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C14H18O2/c1-4-8-11(2)14(16-12(3)15)13-9-6-5-7-10-13/h4-7,9-11,14H,1,8H2,2-3H3
InChIKeyJGJYKPCUZRBKJP-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.50
Rot. Bonds5

About (2-methyl-1-phenylpent-4-enyl) acetate

(2-methyl-1-phenylpent-4-enyl) acetate (PubChem CID 171782588) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2-methyl-1-phenylpent-4-enyl) acetate.

Molecular Properties

Compound Name(2-methyl-1-phenylpent-4-enyl) acetate
PubChem CID171782588
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2-methyl-1-phenylpent-4-enyl) acetate
SMILESC=CCC(C)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C14H18O2/c1-4-8-11(2)14(16-12(3)15)13-9-6-5-7-10-13/h4-7,9-11,14H,1,8H2,2-3H3
InChIKeyJGJYKPCUZRBKJP-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(2S,3R)-3-phenylhex-5-en-2-ol
CID 129363226
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
(2-dimethoxyphosphoryl-1-phenylpropyl) acetate
CID 122399816
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium
CID 7586320
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
1-phenylbut-3-enyl carbamate
CID 126509930

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylpent-4-enyl) acetate?
The IUPAC name of (2-methyl-1-phenylpent-4-enyl) acetate (CID 171782588) is (2-methyl-1-phenylpent-4-enyl) acetate.
What is the SMILES notation for (2-methyl-1-phenylpent-4-enyl) acetate?
The canonical SMILES for (2-methyl-1-phenylpent-4-enyl) acetate is C=CCC(C)C(OC(C)=O)c1ccccc1.
What is the InChIKey of (2-methyl-1-phenylpent-4-enyl) acetate?
The InChIKey is JGJYKPCUZRBKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-8-11(2)14(16-12(3)15)13-9-6-5-7-10-13/h4-7,9-11,14H,1,8H2,2-3H3.
What are the key properties of (2-methyl-1-phenylpent-4-enyl) acetate?
(2-methyl-1-phenylpent-4-enyl) acetate has a molecular weight of 218.30 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenylpent-4-enyl) acetate is sourced from PubChem (CID 171782588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).