ethyl (3R)-2,3-dihydroxyhept-6-enoate

C9H16O4 — CID 87766158

IUPACethyl (3R)-2,3-dihydroxyhept-6-enoate
SMILESC=CCC[C@@H](O)C(O)C(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-5-6-7(10)8(11)9(12)13-4-2/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8?/m1/s1
InChIKeyMRWWYRDPZLFAGG-GVHYBUMESA-N
MW188.22 g/mol
LogP0.24
Rot. Bonds6

About ethyl (3R)-2,3-dihydroxyhept-6-enoate

ethyl (3R)-2,3-dihydroxyhept-6-enoate (PubChem CID 87766158) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl (3R)-2,3-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nameethyl (3R)-2,3-dihydroxyhept-6-enoate
PubChem CID87766158
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl (3R)-2,3-dihydroxyhept-6-enoate
SMILESC=CCC[C@@H](O)C(O)C(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-5-6-7(10)8(11)9(12)13-4-2/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8?/m1/s1
InChIKeyMRWWYRDPZLFAGG-GVHYBUMESA-N
XLogP0.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-hydroxyethyl)hex-5-enoate
CID 76532032
ethyl 2-aminohex-5-enoate;hydrochloride
CID 162341778
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
ethyl 2-but-3-enylheptanoate
CID 141221895
ethyl (5R)-2,5-dimethylnon-8-enoate
CID 89376277
diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate
CID 10562351
ethyl 2-(1-hydroxyethyl)hept-6-enoate
CID 10726713
(5R,6S)-dec-1-ene-5,6-diol
CID 10511398
(5R,6R)-dec-1-ene-5,6-diol
CID 10844929
ethyl 3-but-3-enyl-2-cyanohept-6-enoate
CID 117060496
ethyl N-[(2R)-2-hydroxyhex-5-enyl]carbamate
CID 90216301
ethyl 2-(4-iodobutyl)hex-5-enoate
CID 164665131

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2,3-dihydroxyhept-6-enoate?
The IUPAC name of ethyl (3R)-2,3-dihydroxyhept-6-enoate (CID 87766158) is ethyl (3R)-2,3-dihydroxyhept-6-enoate.
What is the SMILES notation for ethyl (3R)-2,3-dihydroxyhept-6-enoate?
The canonical SMILES for ethyl (3R)-2,3-dihydroxyhept-6-enoate is C=CCC[C@@H](O)C(O)C(=O)OCC.
What is the InChIKey of ethyl (3R)-2,3-dihydroxyhept-6-enoate?
The InChIKey is MRWWYRDPZLFAGG-GVHYBUMESA-N. The full InChI is InChI=1S/C9H16O4/c1-3-5-6-7(10)8(11)9(12)13-4-2/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8?/m1/s1.
What are the key properties of ethyl (3R)-2,3-dihydroxyhept-6-enoate?
ethyl (3R)-2,3-dihydroxyhept-6-enoate has a molecular weight of 188.22 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2,3-dihydroxyhept-6-enoate is sourced from PubChem (CID 87766158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).