2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate

C15H19O5- — CID 140642224

IUPAC2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate
SMILESCOc1cc([O-])c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C
InChIInChI=1S/C15H20O5/c1-9(2)6-13(17)11-7-10(4-5-15(18)19)12(16)8-14(11)20-3/h4-5,7-9,13,16-17H,6H2,1-3H3,(H,18,19)/p-1/b5-4-/t13-/m0/s1
InChIKeyKXEZMFMTEVLUPQ-ZFDPJTLLSA-M
MW279.31 g/mol
LogP1.95
Rot. Bonds6

About 2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate

2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate (PubChem CID 140642224) has the molecular formula C15H19O5- and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate.

Molecular Properties

Compound Name2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate
PubChem CID140642224
Molecular FormulaC15H19O5-
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate
SMILESCOc1cc([O-])c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C
InChIInChI=1S/C15H20O5/c1-9(2)6-13(17)11-7-10(4-5-15(18)19)12(16)8-14(11)20-3/h4-5,7-9,13,16-17H,6H2,1-3H3,(H,18,19)/p-1/b5-4-/t13-/m0/s1
InChIKeyKXEZMFMTEVLUPQ-ZFDPJTLLSA-M
XLogP1.95
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-2-carboxyethenyl]-5-hydroxy-4-methoxyphenolate
CID 90657637
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 165355763
3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid
CID 70015103

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate?
The IUPAC name of 2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate (CID 140642224) is 2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate.
What is the SMILES notation for 2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate?
The canonical SMILES for 2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate is COc1cc([O-])c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C.
What is the InChIKey of 2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate?
The InChIKey is KXEZMFMTEVLUPQ-ZFDPJTLLSA-M. The full InChI is InChI=1S/C15H20O5/c1-9(2)6-13(17)11-7-10(4-5-15(18)19)12(16)8-14(11)20-3/h4-5,7-9,13,16-17H,6H2,1-3H3,(H,18,19)/p-1/b5-4-/t13-/m0/s1.
What are the key properties of 2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate?
2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate has a molecular weight of 279.31 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate is sourced from PubChem (CID 140642224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).