methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate

C12H12Cl2O4 — CID 134105150

IUPACmethyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate
SMILESCOC(=O)/C=C(\O)CC(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O4/c1-18-12(17)6-8(15)5-11(16)9-3-2-7(13)4-10(9)14/h2-4,6,11,15-16H,5H2,1H3/b8-6-
InChIKeyUNVRGAWOPAARQY-VURMDHGXSA-N
MW291.13 g/mol
LogP3.03
Rot. Bonds4

About methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate

methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate (PubChem CID 134105150) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate
PubChem CID134105150
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Namemethyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate
SMILESCOC(=O)/C=C(\O)CC(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O4/c1-18-12(17)6-8(15)5-11(16)9-3-2-7(13)4-10(9)14/h2-4,6,11,15-16H,5H2,1H3/b8-6-
InChIKeyUNVRGAWOPAARQY-VURMDHGXSA-N
XLogP3.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737
5-(2,4-dichlorophenyl)-5-hydroxy-3-methylpentanoic acid
CID 62942590
3-(2,4-dichlorophenyl)-3-hydroxypropanal
CID 114795177
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 110000203
(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid
CID 96804173
1-(2,4-dichlorophenyl)-3-methylidenepentan-1-ol
CID 115817552
methyl 2-(2,4-dichlorophenyl)pent-4-enoate
CID 21499630
methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate
CID 43536724
1-(2,4-dichlorophenyl)-2-sulfanylethanol
CID 116830061
1-(2,4-dichlorophenyl)-4-methylpentan-1-ol
CID 61272351
1-(2,4-dichlorophenyl)-2-(dimethylamino)ethanol
CID 15501082
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3,3-dimethylbutanamide
CID 111115633

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate?
The IUPAC name of methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate (CID 134105150) is methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate.
What is the SMILES notation for methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate?
The canonical SMILES for methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate is COC(=O)/C=C(\O)CC(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate?
The InChIKey is UNVRGAWOPAARQY-VURMDHGXSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-18-12(17)6-8(15)5-11(16)9-3-2-7(13)4-10(9)14/h2-4,6,11,15-16H,5H2,1H3/b8-6-.
What are the key properties of methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate?
methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate has a molecular weight of 291.13 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-(2,4-dichlorophenyl)-3,5-dihydroxypent-2-enoate is sourced from PubChem (CID 134105150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).