[(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate

C16H21NO2 — CID 102207798

IUPAC[(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate
SMILESC=C(C)CC/C(CCc1ccccc1)=N/OC(C)=O
InChIInChI=1S/C16H21NO2/c1-13(2)9-11-16(17-19-14(3)18)12-10-15-7-5-4-6-8-15/h4-8H,1,9-12H2,2-3H3/b17-16-
InChIKeyPCMKZXVNUCKAQO-MSUUIHNZSA-N
MW259.35 g/mol
LogP3.89
Rot. Bonds7

About [(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate

[(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate (PubChem CID 102207798) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate.

Molecular Properties

Compound Name[(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate
PubChem CID102207798
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name[(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate
SMILESC=C(C)CC/C(CCc1ccccc1)=N/OC(C)=O
InChIInChI=1S/C16H21NO2/c1-13(2)9-11-16(17-19-14(3)18)12-10-15-7-5-4-6-8-15/h4-8H,1,9-12H2,2-3H3/b17-16-
InChIKeyPCMKZXVNUCKAQO-MSUUIHNZSA-N
XLogP3.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-phenylhept-6-en-3-ylideneamino] acetate
CID 101154947
[(E)-(7-methyl-1-phenyloct-6-en-3-ylidene)amino] acetate
CID 11184901
[(Z)-(7-methyl-1-phenyloct-6-en-3-ylidene)amino] acetate
CID 101154943
methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate
CID 11311896
[(4-acetyloxyimino-5-phenylpentan-2-ylidene)amino] acetate
CID 87328065
[(Z)-(7-methyl-1-phenyloct-6-en-3-ylidene)amino] 2-methoxyacetate
CID 11738218
3-methylbut-3-enyl 3-phenylpropan(18O)oate
CID 11345035
2-phenylethyl acetate
CID 7654
N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 11469759
acetic acid;2-phenylethyl acetate
CID 174791962
ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate
CID 15527889
1-(3-methylbut-3-enyl)-4-phenylmethoxybenzene
CID 146002662

Frequently Asked Questions

What is the IUPAC name of [(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate?
The IUPAC name of [(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate (CID 102207798) is [(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate.
What is the SMILES notation for [(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate?
The canonical SMILES for [(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate is C=C(C)CC/C(CCc1ccccc1)=N/OC(C)=O.
What is the InChIKey of [(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate?
The InChIKey is PCMKZXVNUCKAQO-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H21NO2/c1-13(2)9-11-16(17-19-14(3)18)12-10-15-7-5-4-6-8-15/h4-8H,1,9-12H2,2-3H3/b17-16-.
What are the key properties of [(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate?
[(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate has a molecular weight of 259.35 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate is sourced from PubChem (CID 102207798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).