[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate

C15H18O2 — CID 135270665

IUPAC[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate
SMILESCC(C)=C/C=C(\C)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O2/c1-11(2)5-8-13(4)17-15(16)14-9-6-12(3)7-10-14/h5-10H,1-4H3/b13-8+
InChIKeyVZZQJKIQZXGWBY-MDWZMJQESA-N
MW230.31 g/mol
LogP4.02
Rot. Bonds3

About [(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate

[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate (PubChem CID 135270665) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is [(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate
PubChem CID135270665
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate
SMILESCC(C)=C/C=C(\C)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O2/c1-11(2)5-8-13(4)17-15(16)14-9-6-12(3)7-10-14/h5-10H,1-4H3/b13-8+
InChIKeyVZZQJKIQZXGWBY-MDWZMJQESA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
CID 155031076
carbonofluoridoyl 4-methylbenzoate
CID 143461298
[(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate
CID 170059422
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate
CID 143238992
1-(4-methylbenzoyl)oxyethenylphosphonic acid
CID 141115940
ethane;ethyl 4-methylbenzoate
CID 142095143
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
carboxy 4-methylbenzenecarboperoxoate
CID 18373615

Frequently Asked Questions

What is the IUPAC name of [(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate?
The IUPAC name of [(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate (CID 135270665) is [(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate is CC(C)=C/C=C(\C)OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate?
The InChIKey is VZZQJKIQZXGWBY-MDWZMJQESA-N. The full InChI is InChI=1S/C15H18O2/c1-11(2)5-8-13(4)17-15(16)14-9-6-12(3)7-10-14/h5-10H,1-4H3/b13-8+.
What are the key properties of [(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate?
[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate has a molecular weight of 230.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate is sourced from PubChem (CID 135270665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).