methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate

C17H22O2 — CID 135041775

IUPACmethyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate
SMILESCCCC/C=C/c1cc(C)ccc1/C=C/C(=O)OC
InChIInChI=1S/C17H22O2/c1-4-5-6-7-8-16-13-14(2)9-10-15(16)11-12-17(18)19-3/h7-13H,4-6H2,1-3H3/b8-7+,12-11+
InChIKeyGKJMFTOTVMVWFQ-NJHWEWLZSA-N
MW258.36 g/mol
LogP4.38
Rot. Bonds6

About methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate

methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate (PubChem CID 135041775) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate
PubChem CID135041775
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namemethyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate
SMILESCCCC/C=C/c1cc(C)ccc1/C=C/C(=O)OC
InChIInChI=1S/C17H22O2/c1-4-5-6-7-8-16-13-14(2)9-10-15(16)11-12-17(18)19-3/h7-13H,4-6H2,1-3H3/b8-7+,12-11+
InChIKeyGKJMFTOTVMVWFQ-NJHWEWLZSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate (CID 135041775) is methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate is CCCC/C=C/c1cc(C)ccc1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate?
The InChIKey is GKJMFTOTVMVWFQ-NJHWEWLZSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-5-6-7-8-16-13-14(2)9-10-15(16)11-12-17(18)19-3/h7-13H,4-6H2,1-3H3/b8-7+,12-11+.
What are the key properties of methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate?
methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate is sourced from PubChem (CID 135041775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).