1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one

C16H26O2 — CID 67370303

IUPAC1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one
SMILESCCCCCCC(=O)C1C(C)=CC=C1CCOC
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-15(17)16-13(2)9-10-14(16)11-12-18-3/h9-10,16H,4-8,11-12H2,1-3H3
InChIKeyOMKDLCQZDSHAHI-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.06
Rot. Bonds9

About 1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one

1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one (PubChem CID 67370303) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one
PubChem CID67370303
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one
SMILESCCCCCCC(=O)C1C(C)=CC=C1CCOC
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-15(17)16-13(2)9-10-14(16)11-12-18-3/h9-10,16H,4-8,11-12H2,1-3H3
InChIKeyOMKDLCQZDSHAHI-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-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]hexan-1-one
CID 67368362
1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one
CID 154197003
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
2-methoxyethyl octanoate
CID 14009347
1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one
CID 67419967
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
CID 6423568
1-methoxytridecan-3-one
CID 62620260
heptyl 6-methoxyhexanoate
CID 134561585
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one?
The IUPAC name of 1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one (CID 67370303) is 1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one.
What is the SMILES notation for 1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one?
The canonical SMILES for 1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one is CCCCCCC(=O)C1C(C)=CC=C1CCOC.
What is the InChIKey of 1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one?
The InChIKey is OMKDLCQZDSHAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-5-6-7-8-15(17)16-13(2)9-10-14(16)11-12-18-3/h9-10,16H,4-8,11-12H2,1-3H3.
What are the key properties of 1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one?
1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-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-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one is sourced from PubChem (CID 67370303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).