[(2Z)-2-benzylideneheptyl] 3-methylbutanoate

C19H28O2 — CID 6435835

IUPAC[(2Z)-2-benzylideneheptyl] 3-methylbutanoate
SMILESCCCCC/C(=C/c1ccccc1)COC(=O)CC(C)C
InChIInChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14-
InChIKeyRNKTVAMGERKTEZ-JXAWBTAJSA-N
MW288.43 g/mol
LogP5.24
Rot. Bonds9

About [(2Z)-2-benzylideneheptyl] 3-methylbutanoate

[(2Z)-2-benzylideneheptyl] 3-methylbutanoate (PubChem CID 6435835) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is [(2Z)-2-benzylideneheptyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2Z)-2-benzylideneheptyl] 3-methylbutanoate
PubChem CID6435835
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name[(2Z)-2-benzylideneheptyl] 3-methylbutanoate
SMILESCCCCC/C(=C/c1ccccc1)COC(=O)CC(C)C
InChIInChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14-
InChIKeyRNKTVAMGERKTEZ-JXAWBTAJSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzylideneheptyl butanoate
CID 3018207
[(2Z)-2-benzylideneheptyl] acetate
CID 5371723
2-(methoxymethyl)dec-1-enylbenzene
CID 173133002
3-benzylideneoctanoate
CID 20981574
2-(chloromethyl)oct-1-enylbenzene
CID 69226716
6-amino-N-[(2Z)-2-benzylideneheptyl]-N-(2-methylpropyl)hexanamide
CID 6247566
2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone
CID 54046508
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzylideneicosanamide
CID 167436455
ethyl 2-benzylidenedecanoate
CID 70212022
[(E)-2-fluorohept-1-enyl]benzene
CID 20721098
[(Z)-2-ethoxynon-1-enyl]benzene
CID 134932446

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-benzylideneheptyl] 3-methylbutanoate?
The IUPAC name of [(2Z)-2-benzylideneheptyl] 3-methylbutanoate (CID 6435835) is [(2Z)-2-benzylideneheptyl] 3-methylbutanoate.
What is the SMILES notation for [(2Z)-2-benzylideneheptyl] 3-methylbutanoate?
The canonical SMILES for [(2Z)-2-benzylideneheptyl] 3-methylbutanoate is CCCCC/C(=C/c1ccccc1)COC(=O)CC(C)C.
What is the InChIKey of [(2Z)-2-benzylideneheptyl] 3-methylbutanoate?
The InChIKey is RNKTVAMGERKTEZ-JXAWBTAJSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14-.
What are the key properties of [(2Z)-2-benzylideneheptyl] 3-methylbutanoate?
[(2Z)-2-benzylideneheptyl] 3-methylbutanoate has a molecular weight of 288.43 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-benzylideneheptyl] 3-methylbutanoate is sourced from PubChem (CID 6435835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).