ethyl (3R)-3,7-dihydroxyheptanoate

C9H18O4 — CID 11252487

IUPACethyl (3R)-3,7-dihydroxyheptanoate
SMILESCCOC(=O)C[C@H](O)CCCCO
InChIInChI=1S/C9H18O4/c1-2-13-9(12)7-8(11)5-3-4-6-10/h8,10-11H,2-7H2,1H3/t8-/m1/s1
InChIKeyFEWWOFWRWOXKME-MRVPVSSYSA-N
MW190.24 g/mol
LogP0.46
Rot. Bonds7

About ethyl (3R)-3,7-dihydroxyheptanoate

ethyl (3R)-3,7-dihydroxyheptanoate (PubChem CID 11252487) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is ethyl (3R)-3,7-dihydroxyheptanoate.

Molecular Properties

Compound Nameethyl (3R)-3,7-dihydroxyheptanoate
PubChem CID11252487
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Nameethyl (3R)-3,7-dihydroxyheptanoate
SMILESCCOC(=O)C[C@H](O)CCCCO
InChIInChI=1S/C9H18O4/c1-2-13-9(12)7-8(11)5-3-4-6-10/h8,10-11H,2-7H2,1H3/t8-/m1/s1
InChIKeyFEWWOFWRWOXKME-MRVPVSSYSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 3,7-dihydroxyheptanoate
CID 174306119
ethyl 7-hydroxy-3-methylheptanoate
CID 15832984
1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
CID 54453835
ethyl (3R,5R)-3,5-dihydroxydecanoate
CID 121009238
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
ethyl (Z)-3,12-dihydroxydodec-5-enoate
CID 146253641
ethyl (3S)-3-amino-6-hydroxyhexanoate
CID 129027170
ethyl (Z,3R)-3-hydroxytetradec-7-enoate
CID 24881362
octadecyl 3-hydroxydocosanoate
CID 139650749
ethyl 2-(6-hydroxyhexan-2-ylamino)acetate
CID 22677733
sodium;ethyl 13,14-dihydroxytetradecanoate;hydride
CID 173047367
2-ethoxycarbonyl-6-hydroxyhexanoic acid
CID 54281479

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3,7-dihydroxyheptanoate?
The IUPAC name of ethyl (3R)-3,7-dihydroxyheptanoate (CID 11252487) is ethyl (3R)-3,7-dihydroxyheptanoate.
What is the SMILES notation for ethyl (3R)-3,7-dihydroxyheptanoate?
The canonical SMILES for ethyl (3R)-3,7-dihydroxyheptanoate is CCOC(=O)C[C@H](O)CCCCO.
What is the InChIKey of ethyl (3R)-3,7-dihydroxyheptanoate?
The InChIKey is FEWWOFWRWOXKME-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18O4/c1-2-13-9(12)7-8(11)5-3-4-6-10/h8,10-11H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (3R)-3,7-dihydroxyheptanoate?
ethyl (3R)-3,7-dihydroxyheptanoate has a molecular weight of 190.24 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3,7-dihydroxyheptanoate is sourced from PubChem (CID 11252487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).