1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one

C16H26O2 — CID 151207243

IUPAC1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one
SMILESCOC1(C(=O)CCCCCC(C)C)C=CC=C1C
InChIInChI=1S/C16H26O2/c1-13(2)9-6-5-7-11-15(17)16(18-4)12-8-10-14(16)3/h8,10,12-13H,5-7,9,11H2,1-4H3
InChIKeyNJNNGHOIFABYFH-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.06
Rot. Bonds8

About 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one

1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one (PubChem CID 151207243) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one
PubChem CID151207243
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one
SMILESCOC1(C(=O)CCCCCC(C)C)C=CC=C1C
InChIInChI=1S/C16H26O2/c1-13(2)9-6-5-7-11-15(17)16(18-4)12-8-10-14(16)3/h8,10,12-13H,5-7,9,11H2,1-4H3
InChIKeyNJNNGHOIFABYFH-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.06
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)-7-methyloctan-1-one?
The IUPAC name of 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one (CID 151207243) is 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one.
What is the SMILES notation for 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one?
The canonical SMILES for 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one is COC1(C(=O)CCCCCC(C)C)C=CC=C1C.
What is the InChIKey of 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one?
The InChIKey is NJNNGHOIFABYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-13(2)9-6-5-7-11-15(17)16(18-4)12-8-10-14(16)3/h8,10,12-13H,5-7,9,11H2,1-4H3.
What are the key properties of 1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one?
1-(1-methoxy-2-methylcyclopenta-2,4-dien-1-yl)-7-methyloctan-1-one has a molecular weight of 250.38 g/mol, XLogP of 4.06, 8 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)-7-methyloctan-1-one is sourced from PubChem (CID 151207243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).