ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate

C12H18O4 — CID 121002413

IUPACethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)CC(O)(c1ccco1)C(C)C
InChIInChI=1S/C12H18O4/c1-4-15-11(13)8-12(14,9(2)3)10-6-5-7-16-10/h5-7,9,14H,4,8H2,1-3H3
InChIKeyLFTQXBBJGVYLKF-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.08
Rot. Bonds5

About ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate

ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate (PubChem CID 121002413) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate
PubChem CID121002413
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)CC(O)(c1ccco1)C(C)C
InChIInChI=1S/C12H18O4/c1-4-15-11(13)8-12(14,9(2)3)10-6-5-7-16-10/h5-7,9,14H,4,8H2,1-3H3
InChIKeyLFTQXBBJGVYLKF-UHFFFAOYSA-N
XLogP2.08
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-(furan-2-yl)-2-hydroxypropanedioate
CID 12836548
2-(furan-2-yl)propan-2-yl 3-methylbutanoate
CID 58845611
ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
CID 134968543
diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate
CID 103972769
ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
CID 81399972
ethyl 2-formyl-2-(furan-2-yl)pent-4-enoate
CID 122202558
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate
CID 11245196
ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
CID 125473077
2-amino-1,1-bis(furan-2-yl)propan-1-ol
CID 139948043
ethyl 3-(dimethylamino)-5-methyl-3-phenylhexanoate
CID 64542234

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate?
The IUPAC name of ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate (CID 121002413) is ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate?
The canonical SMILES for ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate is CCOC(=O)CC(O)(c1ccco1)C(C)C.
What is the InChIKey of ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate?
The InChIKey is LFTQXBBJGVYLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-11(13)8-12(14,9(2)3)10-6-5-7-16-10/h5-7,9,14H,4,8H2,1-3H3.
What are the key properties of ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate?
ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate has a molecular weight of 226.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 121002413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).