[4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate

C15H20O2 — CID 173381830

IUPAC[4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate
SMILESC/C=C/C(c1ccc(OC(C)=O)cc1)C(C)C
InChIInChI=1S/C15H20O2/c1-5-6-15(11(2)3)13-7-9-14(10-8-13)17-12(4)16/h5-11,15H,1-4H3/b6-5+
InChIKeyOHPUDBZNJWJYRY-AATRIKPKSA-N
MW232.32 g/mol
LogP3.93
Rot. Bonds4

About [4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate

[4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate (PubChem CID 173381830) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is [4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate
PubChem CID173381830
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name[4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate
SMILESC/C=C/C(c1ccc(OC(C)=O)cc1)C(C)C
InChIInChI=1S/C15H20O2/c1-5-6-15(11(2)3)13-7-9-14(10-8-13)17-12(4)16/h5-11,15H,1-4H3/b6-5+
InChIKeyOHPUDBZNJWJYRY-AATRIKPKSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate?
The IUPAC name of [4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate (CID 173381830) is [4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate?
The canonical SMILES for [4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate is C/C=C/C(c1ccc(OC(C)=O)cc1)C(C)C.
What is the InChIKey of [4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate?
The InChIKey is OHPUDBZNJWJYRY-AATRIKPKSA-N. The full InChI is InChI=1S/C15H20O2/c1-5-6-15(11(2)3)13-7-9-14(10-8-13)17-12(4)16/h5-11,15H,1-4H3/b6-5+.
What are the key properties of [4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate?
[4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate has a molecular weight of 232.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-methylhex-4-en-3-yl]phenyl] acetate is sourced from PubChem (CID 173381830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).