(1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate

C16H26O3 — CID 23554011

IUPAC(1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate
SMILESC=CC(=O)C(C)CCCCC(=O)OC1(C)CCCC1
InChIInChI=1S/C16H26O3/c1-4-14(17)13(2)9-5-6-10-15(18)19-16(3)11-7-8-12-16/h4,13H,1,5-12H2,2-3H3
InChIKeyALXAGWPCAKMKGD-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.81
Rot. Bonds8

About (1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate

(1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate (PubChem CID 23554011) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate
PubChem CID23554011
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate
SMILESC=CC(=O)C(C)CCCCC(=O)OC1(C)CCCC1
InChIInChI=1S/C16H26O3/c1-4-14(17)13(2)9-5-6-10-15(18)19-16(3)11-7-8-12-16/h4,13H,1,5-12H2,2-3H3
InChIKeyALXAGWPCAKMKGD-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate?
The IUPAC name of (1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate (CID 23554011) is (1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate.
What is the SMILES notation for (1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate?
The canonical SMILES for (1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate is C=CC(=O)C(C)CCCCC(=O)OC1(C)CCCC1.
What is the InChIKey of (1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate?
The InChIKey is ALXAGWPCAKMKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-14(17)13(2)9-5-6-10-15(18)19-16(3)11-7-8-12-16/h4,13H,1,5-12H2,2-3H3.
What are the key properties of (1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate?
(1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 6-methyl-7-oxonon-8-enoate is sourced from PubChem (CID 23554011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).