3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one

C16H26O2 — CID 46179924

IUPAC3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one
SMILESC=CCCCC1(CCCC=C)C(=O)CC1OCC
InChIInChI=1S/C16H26O2/c1-4-7-9-11-16(12-10-8-5-2)14(17)13-15(16)18-6-3/h4-5,15H,1-2,6-13H2,3H3
InChIKeyQIPOZCSSCOXDHW-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.06
Rot. Bonds10

About 3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one

3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one (PubChem CID 46179924) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one.

Molecular Properties

Compound Name3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one
PubChem CID46179924
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one
SMILESC=CCCCC1(CCCC=C)C(=O)CC1OCC
InChIInChI=1S/C16H26O2/c1-4-7-9-11-16(12-10-8-5-2)14(17)13-15(16)18-6-3/h4-5,15H,1-2,6-13H2,3H3
InChIKeyQIPOZCSSCOXDHW-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate
CID 639543
Ethyl 1-allyl-2-oxocyclododecanecarboxylate
CID 12403851
Ethyl 2-acetyl-2-pent-4-enylhept-6-enoate
CID 86194453
2,2-Dimethyl-7-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-4-oxooctan-2-yl]oxydodec-11-en-3-one
CID 89185556
2-Methoxy-5-pent-4-en-2-yldecan-4-one
CID 91276197
12-(5,8-Dimethyl-4,7,10-trioxotridec-12-en-2-yl)oxy-6,9-dimethyltridec-1-ene-4,7,10-trione
CID 149994351
1-(3-Ethyl-2,4-dioctyloxetan-3-yl)prop-2-en-1-one
CID 151167904
6-Methyl-9-(5-methyl-4,7-dioxodec-9-en-2-yl)oxydec-1-ene-4,7-dione
CID 153998673
5-But-3-en-2-yloxy-2,2-dimethylundecan-3-one
CID 169689051
Icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate
CID 174639201
(5R)-5-[(1S)-1-methoxyethyl]undec-1-en-4-one
CID 10537256

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one?
The IUPAC name of 3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one (CID 46179924) is 3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one.
What is the SMILES notation for 3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one?
The canonical SMILES for 3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one is C=CCCCC1(CCCC=C)C(=O)CC1OCC.
What is the InChIKey of 3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one?
The InChIKey is QIPOZCSSCOXDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-7-9-11-16(12-10-8-5-2)14(17)13-15(16)18-6-3/h4-5,15H,1-2,6-13H2,3H3.
What are the key properties of 3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one?
3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one has a molecular weight of 250.38 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-bis(pent-4-enyl)cyclobutan-1-one is sourced from PubChem (CID 46179924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).