1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one

C16H26O2 — CID 67419967

IUPAC1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one
SMILESCCCCCCC(=O)COCC1C(C)=CC=C1C
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-15(17)11-18-12-16-13(2)9-10-14(16)3/h9-10,16H,4-8,11-12H2,1-3H3
InChIKeyFQVSFERASVJSBN-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.06
Rot. Bonds9

About 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one

1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one (PubChem CID 67419967) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one.

Molecular Properties

Compound Name1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one
PubChem CID67419967
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one
SMILESCCCCCCC(=O)COCC1C(C)=CC=C1C
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-15(17)11-18-12-16-13(2)9-10-14(16)3/h9-10,16H,4-8,11-12H2,1-3H3
InChIKeyFQVSFERASVJSBN-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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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Related Compounds

1-hexoxyundecan-2-one
CID 57063853
1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one
CID 70984403
1-ethoxyhexadecan-2-one
CID 58991968
1,4-dioctoxybutan-2-one
CID 71375550
1-(2-aminoethoxy)dodecan-2-one
CID 116590896
1-methoxydecan-2-one
CID 10352423
1-(3-hydroxypropoxy)pentadecan-5-one
CID 158545572
pentacosane-7,19-dione
CID 139254510
pentacosan-7-one
CID 54551687
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one?
The IUPAC name of 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one (CID 67419967) is 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one.
What is the SMILES notation for 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one?
The canonical SMILES for 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one is CCCCCCC(=O)COCC1C(C)=CC=C1C.
What is the InChIKey of 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one?
The InChIKey is FQVSFERASVJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-5-6-7-8-15(17)11-18-12-16-13(2)9-10-14(16)3/h9-10,16H,4-8,11-12H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one?
1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one is sourced from PubChem (CID 67419967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).