methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate

C9H14O4 — CID 52916605

IUPACmethyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C9H14O4/c1-13-9(12)3-2-6-4-7(10)8(11)5-6/h2-3,6-8,10-11H,4-5H2,1H3/b3-2+/t6?,7-,8+
InChIKeyJBCSCGJGLYJEBL-CYPXNPQDSA-N
MW186.21 g/mol
LogP-0.15
Rot. Bonds2

About methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate

methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate (PubChem CID 52916605) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
PubChem CID52916605
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C9H14O4/c1-13-9(12)3-2-6-4-7(10)8(11)5-6/h2-3,6-8,10-11H,4-5H2,1H3/b3-2+/t6?,7-,8+
InChIKeyJBCSCGJGLYJEBL-CYPXNPQDSA-N
XLogP-0.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.15
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

3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid
CID 23208884
ethyl (E)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916277
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692
methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate
CID 44668441
methyl 3-(3-oxocyclopentyl)prop-2-enoate
CID 85320730
methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate
CID 131243033
methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate
CID 104575626
methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate
CID 123173978
(E)-N-cyclopropyl-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enamide
CID 52915036
methyl (Z)-3-[4-(4-hydroxyphenyl)cyclohexyl]prop-2-enoate
CID 42632615
methyl (Z)-3-(1-methylpiperidin-3-yl)prop-2-enoate
CID 117266160
propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
CID 140801871

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate (CID 52916605) is methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate is COC(=O)/C=C/C1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate?
The InChIKey is JBCSCGJGLYJEBL-CYPXNPQDSA-N. The full InChI is InChI=1S/C9H14O4/c1-13-9(12)3-2-6-4-7(10)8(11)5-6/h2-3,6-8,10-11H,4-5H2,1H3/b3-2+/t6?,7-,8+.
What are the key properties of methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate?
methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate has a molecular weight of 186.21 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate is sourced from PubChem (CID 52916605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).