methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate

C19H32O3 — CID 10804766

IUPACmethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate
SMILESCCCC[C@H](CC)C[C@]1(CC)C=C(CC)/C(=C/C(=O)OC)O1
InChIInChI=1S/C19H32O3/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-19)12-18(20)21-5/h12,14-15H,6-11,13H2,1-5H3/b17-12-/t15-,19+/m0/s1
InChIKeyQJKQROHNXPZHBX-DWAAQONKSA-N
MW308.46 g/mol
LogP5.17
Rot. Bonds9

About methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate

methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate (PubChem CID 10804766) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate
PubChem CID10804766
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namemethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate
SMILESCCCC[C@H](CC)C[C@]1(CC)C=C(CC)/C(=C/C(=O)OC)O1
InChIInChI=1S/C19H32O3/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-19)12-18(20)21-5/h12,14-15H,6-11,13H2,1-5H3/b17-12-/t15-,19+/m0/s1
InChIKeyQJKQROHNXPZHBX-DWAAQONKSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate (CID 10804766) is methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate is CCCC[C@H](CC)C[C@]1(CC)C=C(CC)/C(=C/C(=O)OC)O1.
What is the InChIKey of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate?
The InChIKey is QJKQROHNXPZHBX-DWAAQONKSA-N. The full InChI is InChI=1S/C19H32O3/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-19)12-18(20)21-5/h12,14-15H,6-11,13H2,1-5H3/b17-12-/t15-,19+/m0/s1.
What are the key properties of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate?
methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate has a molecular weight of 308.46 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethylhexyl]furan-2-ylidene]acetate is sourced from PubChem (CID 10804766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).