7-benzyliminohept-1-en-3-yl methyl carbonate

C16H21NO3 — CID 20765102

IUPAC7-benzyliminohept-1-en-3-yl methyl carbonate
SMILESC=CC(CCC/C=N/Cc1ccccc1)OC(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-15(20-16(18)19-2)11-7-8-12-17-13-14-9-5-4-6-10-14/h3-6,9-10,12,15H,1,7-8,11,13H2,2H3/b17-12+
InChIKeyMRZCGIJEWMIQAN-SFQUDFHCSA-N
MW275.35 g/mol
LogP3.77
Rot. Bonds8

About 7-benzyliminohept-1-en-3-yl methyl carbonate

7-benzyliminohept-1-en-3-yl methyl carbonate (PubChem CID 20765102) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 7-benzyliminohept-1-en-3-yl methyl carbonate.

Molecular Properties

Compound Name7-benzyliminohept-1-en-3-yl methyl carbonate
PubChem CID20765102
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name7-benzyliminohept-1-en-3-yl methyl carbonate
SMILESC=CC(CCC/C=N/Cc1ccccc1)OC(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-15(20-16(18)19-2)11-7-8-12-17-13-14-9-5-4-6-10-14/h3-6,9-10,12,15H,1,7-8,11,13H2,2H3/b17-12+
InChIKeyMRZCGIJEWMIQAN-SFQUDFHCSA-N
XLogP3.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-Benzyl-1-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-YL)methanimine oxide
CID 10801381
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 10976959
N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 11195349
(2S)-2-(methoxymethoxy)-N-[(1R)-1-phenylethyl]propan-1-imine
CID 13479347
N-benzyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methanimine
CID 14133091
N-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanimine
CID 85389732
N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanimine
CID 101949138
propan-2-yl (E)-4-benzyliminobut-2-enoate
CID 102531201
(E,2R)-N-benzyl-2-(2-methoxypropan-2-yloxy)non-3-en-1-imine
CID 134870971
(2R)-N-benzyl-2-(2-methoxypropan-2-yloxy)-2-phenylethanimine
CID 134870991
(E)-N-Benzyl-1-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-yl)methanimine oxide
CID 10015520
1-[2-(Benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate
CID 20765019

Frequently Asked Questions

What is the IUPAC name of 7-benzyliminohept-1-en-3-yl methyl carbonate?
The IUPAC name of 7-benzyliminohept-1-en-3-yl methyl carbonate (CID 20765102) is 7-benzyliminohept-1-en-3-yl methyl carbonate.
What is the SMILES notation for 7-benzyliminohept-1-en-3-yl methyl carbonate?
The canonical SMILES for 7-benzyliminohept-1-en-3-yl methyl carbonate is C=CC(CCC/C=N/Cc1ccccc1)OC(=O)OC.
What is the InChIKey of 7-benzyliminohept-1-en-3-yl methyl carbonate?
The InChIKey is MRZCGIJEWMIQAN-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-15(20-16(18)19-2)11-7-8-12-17-13-14-9-5-4-6-10-14/h3-6,9-10,12,15H,1,7-8,11,13H2,2H3/b17-12+.
What are the key properties of 7-benzyliminohept-1-en-3-yl methyl carbonate?
7-benzyliminohept-1-en-3-yl methyl carbonate has a molecular weight of 275.35 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyliminohept-1-en-3-yl methyl carbonate is sourced from PubChem (CID 20765102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).