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

C18H30O3 — CID 10685234

IUPACmethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-methylhexyl]furan-2-ylidene]acetate
SMILESCCCC[C@H](C)C[C@]1(CC)C=C(CC)/C(=C/C(=O)OC)O1
InChIInChI=1S/C18H30O3/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-18)11-17(19)20-5/h11,13-14H,6-10,12H2,1-5H3/b16-11-/t14-,18+/m0/s1
InChIKeyHTKSPKWIEZBJMH-ZDFYXSBBSA-N
MW294.44 g/mol
LogP4.78
Rot. Bonds8

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

methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-methylhexyl]furan-2-ylidene]acetate (PubChem CID 10685234) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-methylhexyl]furan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-methylhexyl]furan-2-ylidene]acetate
PubChem CID10685234
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Namemethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-methylhexyl]furan-2-ylidene]acetate
SMILESCCCC[C@H](C)C[C@]1(CC)C=C(CC)/C(=C/C(=O)OC)O1
InChIInChI=1S/C18H30O3/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-18)11-17(19)20-5/h11,13-14H,6-10,12H2,1-5H3/b16-11-/t14-,18+/m0/s1
InChIKeyHTKSPKWIEZBJMH-ZDFYXSBBSA-N
XLogP4.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.78
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-methylhexyl]furan-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-methylhexyl]furan-2-ylidene]acetate (CID 10685234) is methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-methylhexyl]furan-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-methylhexyl]furan-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-methylhexyl]furan-2-ylidene]acetate is CCCC[C@H](C)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-methylhexyl]furan-2-ylidene]acetate?
The InChIKey is HTKSPKWIEZBJMH-ZDFYXSBBSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-18)11-17(19)20-5/h11,13-14H,6-10,12H2,1-5H3/b16-11-/t14-,18+/m0/s1.
What are the key properties of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-methylhexyl]furan-2-ylidene]acetate?
methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-methylhexyl]furan-2-ylidene]acetate has a molecular weight of 294.44 g/mol, XLogP of 4.78, 8 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-methylhexyl]furan-2-ylidene]acetate is sourced from PubChem (CID 10685234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).