methyl (4Z)-4-benzylidene-7-hydroxyheptanoate

C15H20O3 — CID 134916641

IUPACmethyl (4Z)-4-benzylidene-7-hydroxyheptanoate
SMILESCOC(=O)CC/C(=C\c1ccccc1)CCCO
InChIInChI=1S/C15H20O3/c1-18-15(17)10-9-14(8-5-11-16)12-13-6-3-2-4-7-13/h2-4,6-7,12,16H,5,8-11H2,1H3/b14-12-
InChIKeyPHWKMEPOBKDZHI-OWBHPGMISA-N
MW248.32 g/mol
LogP2.80
Rot. Bonds7

About methyl (4Z)-4-benzylidene-7-hydroxyheptanoate

methyl (4Z)-4-benzylidene-7-hydroxyheptanoate (PubChem CID 134916641) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl (4Z)-4-benzylidene-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl (4Z)-4-benzylidene-7-hydroxyheptanoate
PubChem CID134916641
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl (4Z)-4-benzylidene-7-hydroxyheptanoate
SMILESCOC(=O)CC/C(=C\c1ccccc1)CCCO
InChIInChI=1S/C15H20O3/c1-18-15(17)10-9-14(8-5-11-16)12-13-6-3-2-4-7-13/h2-4,6-7,12,16H,5,8-11H2,1H3/b14-12-
InChIKeyPHWKMEPOBKDZHI-OWBHPGMISA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (E)-5-phenyl-4-trimethylsilylpent-4-enoate
CID 134988143
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
dimethyl 2-benzylidenebutanedioate
CID 4688794
(Z)-3-methoxy-4-phenylbut-3-en-1-ol
CID 134985756
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-benzylideneheptanedioate
CID 59107242
methyl 3-[[(E)-2,3-diphenylprop-2-enoyl]amino]propanoate
CID 102534464
methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
CID 140781645
2-benzylideneheptyl butanoate
CID 3018207
3-benzylideneoctanoate
CID 20981574
tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate
CID 101050979
methyl 2-(benzylideneamino)acetate
CID 132550307
methyl 6-(benzylideneamino)hexanoate
CID 11020797

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-benzylidene-7-hydroxyheptanoate?
The IUPAC name of methyl (4Z)-4-benzylidene-7-hydroxyheptanoate (CID 134916641) is methyl (4Z)-4-benzylidene-7-hydroxyheptanoate.
What is the SMILES notation for methyl (4Z)-4-benzylidene-7-hydroxyheptanoate?
The canonical SMILES for methyl (4Z)-4-benzylidene-7-hydroxyheptanoate is COC(=O)CC/C(=C\c1ccccc1)CCCO.
What is the InChIKey of methyl (4Z)-4-benzylidene-7-hydroxyheptanoate?
The InChIKey is PHWKMEPOBKDZHI-OWBHPGMISA-N. The full InChI is InChI=1S/C15H20O3/c1-18-15(17)10-9-14(8-5-11-16)12-13-6-3-2-4-7-13/h2-4,6-7,12,16H,5,8-11H2,1H3/b14-12-.
What are the key properties of methyl (4Z)-4-benzylidene-7-hydroxyheptanoate?
methyl (4Z)-4-benzylidene-7-hydroxyheptanoate has a molecular weight of 248.32 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-benzylidene-7-hydroxyheptanoate is sourced from PubChem (CID 134916641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).