methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate

C14H18O4 — CID 10999448

IUPACmethyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate
SMILESCOCC/C(=C/CO)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O4/c1-17-10-8-12(7-9-15)11-3-5-13(6-4-11)14(16)18-2/h3-7,15H,8-10H2,1-2H3/b12-7-
InChIKeyTXVDBPGDTWWPBI-GHXNOFRVSA-N
MW250.29 g/mol
LogP1.89
Rot. Bonds6

About methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate

methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate (PubChem CID 10999448) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate
PubChem CID10999448
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate
SMILESCOCC/C(=C/CO)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O4/c1-17-10-8-12(7-9-15)11-3-5-13(6-4-11)14(16)18-2/h3-7,15H,8-10H2,1-2H3/b12-7-
InChIKeyTXVDBPGDTWWPBI-GHXNOFRVSA-N
XLogP1.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(2-methoxyethylperoxycarbonyl)benzoate
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methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
methyl 4-(3-hydroxy-2-methylprop-1-enyl)benzoate
CID 79335128
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
methyl 4-[2-(2-methoxyethoxy)phenyl]benzoate
CID 67257428
methyl 4-(2-methoxyethylsulfonylmethyl)benzoate
CID 43414320
methyl 4-but-1-enylbenzoate
CID 69135322

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate?
The IUPAC name of methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate (CID 10999448) is methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate?
The canonical SMILES for methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate is COCC/C(=C/CO)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate?
The InChIKey is TXVDBPGDTWWPBI-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-10-8-12(7-9-15)11-3-5-13(6-4-11)14(16)18-2/h3-7,15H,8-10H2,1-2H3/b12-7-.
What are the key properties of methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate?
methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate has a molecular weight of 250.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-hydroxy-5-methoxypent-2-en-3-yl]benzoate is sourced from PubChem (CID 10999448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).