4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one

C23H40O4 — CID 158522692

IUPAC4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one
SMILESC=CC(=O)CC1CCC(C(=O)CCCOCCOCCCCCCC)CC1
InChIInChI=1S/C23H40O4/c1-3-5-6-7-8-15-26-17-18-27-16-9-10-23(25)21-13-11-20(12-14-21)19-22(24)4-2/h4,20-21H,2-3,5-19H2,1H3
InChIKeyAZKDCHWOYRFVSB-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.29
Rot. Bonds17

About 4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one

4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one (PubChem CID 158522692) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one.

Molecular Properties

Compound Name4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one
PubChem CID158522692
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one
SMILESC=CC(=O)CC1CCC(C(=O)CCCOCCOCCCCCCC)CC1
InChIInChI=1S/C23H40O4/c1-3-5-6-7-8-15-26-17-18-27-16-9-10-23(25)21-13-11-20(12-14-21)19-22(24)4-2/h4,20-21H,2-3,5-19H2,1H3
InChIKeyAZKDCHWOYRFVSB-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(4-propylcyclohexyl)decan-1-one
CID 65424252
1-[4-(aminomethyl)cyclohexyl]hexan-1-one
CID 116592469
1-cyclobutyldodecan-1-one
CID 115811550
1-(3-ethylcyclopentyl)tridecan-1-one
CID 65406595
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 11083788
[4-oxo-4-[4-(4-prop-2-enoyloxybutanoyl)cyclohexyl]butyl] prop-2-enoate
CID 54258663
2-docosoxyethyl prop-2-enoate
CID 87118947
tritriacont-1-en-3-one
CID 153436316
nonadec-1-en-3-one
CID 3326465
10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one
CID 170755289
1-cyclohexyldecan-1-one
CID 63409715
5-hexoxypentyl prop-2-enoate
CID 141336215

Frequently Asked Questions

What is the IUPAC name of 4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one?
The IUPAC name of 4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one (CID 158522692) is 4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one.
What is the SMILES notation for 4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one?
The canonical SMILES for 4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one is C=CC(=O)CC1CCC(C(=O)CCCOCCOCCCCCCC)CC1.
What is the InChIKey of 4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one?
The InChIKey is AZKDCHWOYRFVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-3-5-6-7-8-15-26-17-18-27-16-9-10-23(25)21-13-11-20(12-14-21)19-22(24)4-2/h4,20-21H,2-3,5-19H2,1H3.
What are the key properties of 4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one?
4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one has a molecular weight of 380.57 g/mol, XLogP of 5.29, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one is sourced from PubChem (CID 158522692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).