1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one

C17H28O2 — CID 150777582

IUPAC1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one
SMILESCOC1(C(=O)CCCCCCC(C)C)C=CC=C1C
InChIInChI=1S/C17H28O2/c1-14(2)10-7-5-6-8-12-16(18)17(19-4)13-9-11-15(17)3/h9,11,13-14H,5-8,10,12H2,1-4H3
InChIKeyKBEJAYFWXWWOKU-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.45
Rot. Bonds9

About 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one

1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one (PubChem CID 150777582) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one
PubChem CID150777582
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one
SMILESCOC1(C(=O)CCCCCCC(C)C)C=CC=C1C
InChIInChI=1S/C17H28O2/c1-14(2)10-7-5-6-8-12-16(18)17(19-4)13-9-11-15(17)3/h9,11,13-14H,5-8,10,12H2,1-4H3
InChIKeyKBEJAYFWXWWOKU-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one?
The IUPAC name of 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one (CID 150777582) is 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one.
What is the SMILES notation for 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one?
The canonical SMILES for 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one is COC1(C(=O)CCCCCCC(C)C)C=CC=C1C.
What is the InChIKey of 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one?
The InChIKey is KBEJAYFWXWWOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-14(2)10-7-5-6-8-12-16(18)17(19-4)13-9-11-15(17)3/h9,11,13-14H,5-8,10,12H2,1-4H3.
What are the key properties of 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one?
1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one is sourced from PubChem (CID 150777582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).