ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one

C17H28O2 — CID 142270235

IUPACethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one
SMILESCC.CC/C=C(\C)CC/C=C(\C)C1=CC(=O)C(C)O1
InChIInChI=1S/C15H22O2.C2H6/c1-5-7-11(2)8-6-9-12(3)15-10-14(16)13(4)17-15;1-2/h7,9-10,13H,5-6,8H2,1-4H3;1-2H3/b11-7+,12-9+;
InChIKeyNTQLQRCFFGZOCQ-TZSSSIPKSA-N
MW264.41 g/mol
LogP4.97
Rot. Bonds5

About ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one

ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one (PubChem CID 142270235) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one.

Molecular Properties

Compound Nameethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one
PubChem CID142270235
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one
SMILESCC.CC/C=C(\C)CC/C=C(\C)C1=CC(=O)C(C)O1
InChIInChI=1S/C15H22O2.C2H6/c1-5-7-11(2)8-6-9-12(3)15-10-14(16)13(4)17-15;1-2/h7,9-10,13H,5-6,8H2,1-4H3;1-2H3/b11-7+,12-9+;
InChIKeyNTQLQRCFFGZOCQ-TZSSSIPKSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one?
The IUPAC name of ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one (CID 142270235) is ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one.
What is the SMILES notation for ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one?
The canonical SMILES for ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one is CC.CC/C=C(\C)CC/C=C(\C)C1=CC(=O)C(C)O1.
What is the InChIKey of ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one?
The InChIKey is NTQLQRCFFGZOCQ-TZSSSIPKSA-N. The full InChI is InChI=1S/C15H22O2.C2H6/c1-5-7-11(2)8-6-9-12(3)15-10-14(16)13(4)17-15;1-2/h7,9-10,13H,5-6,8H2,1-4H3;1-2H3/b11-7+,12-9+;.
What are the key properties of ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one?
ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one has a molecular weight of 264.41 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one is sourced from PubChem (CID 142270235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).