benzhydryl (E)-2-methyloct-3-enoate

C22H26O2 — CID 70209962

IUPACbenzhydryl (E)-2-methyloct-3-enoate
SMILESCCCC/C=C/C(C)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26O2/c1-3-4-5-8-13-18(2)22(23)24-21(19-14-9-6-10-15-19)20-16-11-7-12-17-20/h6-18,21H,3-5H2,1-2H3/b13-8+
InChIKeyMERIBKCTSSKHJT-MDWZMJQESA-N
MW322.45 g/mol
LogP5.70
Rot. Bonds8

About benzhydryl (E)-2-methyloct-3-enoate

benzhydryl (E)-2-methyloct-3-enoate (PubChem CID 70209962) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is benzhydryl (E)-2-methyloct-3-enoate.

Molecular Properties

Compound Namebenzhydryl (E)-2-methyloct-3-enoate
PubChem CID70209962
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Namebenzhydryl (E)-2-methyloct-3-enoate
SMILESCCCC/C=C/C(C)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26O2/c1-3-4-5-8-13-18(2)22(23)24-21(19-14-9-6-10-15-19)20-16-11-7-12-17-20/h6-18,21H,3-5H2,1-2H3/b13-8+
InChIKeyMERIBKCTSSKHJT-MDWZMJQESA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oct-3-en-2-yl phenyl carbonate
CID 150709874
(E,1S,2R)-1-phenyloct-3-ene-1,2-diol
CID 101054881
(Z,2R)-2-phenyloct-3-en-1-ol
CID 11106477
dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate
CID 102138325
benzhydryl 2-bromopentanoate
CID 19603754
benzhydryl hexacosanoate
CID 23119643
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl (2R)-2-chloropropanoate
CID 14524946
(E,1R,2S)-2-ethoxy-1-phenyloct-3-en-1-ol
CID 10586659
octadec-3-en-2-ylbenzene
CID 140717946
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
dodec-3-en-2-ylbenzene
CID 140717956

Frequently Asked Questions

What is the IUPAC name of benzhydryl (E)-2-methyloct-3-enoate?
The IUPAC name of benzhydryl (E)-2-methyloct-3-enoate (CID 70209962) is benzhydryl (E)-2-methyloct-3-enoate.
What is the SMILES notation for benzhydryl (E)-2-methyloct-3-enoate?
The canonical SMILES for benzhydryl (E)-2-methyloct-3-enoate is CCCC/C=C/C(C)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (E)-2-methyloct-3-enoate?
The InChIKey is MERIBKCTSSKHJT-MDWZMJQESA-N. The full InChI is InChI=1S/C22H26O2/c1-3-4-5-8-13-18(2)22(23)24-21(19-14-9-6-10-15-19)20-16-11-7-12-17-20/h6-18,21H,3-5H2,1-2H3/b13-8+.
What are the key properties of benzhydryl (E)-2-methyloct-3-enoate?
benzhydryl (E)-2-methyloct-3-enoate has a molecular weight of 322.45 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (E)-2-methyloct-3-enoate is sourced from PubChem (CID 70209962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).