2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid

C14H24O3 — CID 77101806

IUPAC2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid
SMILESCCC(=CCOC1CCCC(CC)C1)C(=O)O
InChIInChI=1S/C14H24O3/c1-3-11-6-5-7-13(10-11)17-9-8-12(4-2)14(15)16/h8,11,13H,3-7,9-10H2,1-2H3,(H,15,16)
InChIKeyFTZDPZOZAGNBRU-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.39
Rot. Bonds6

About 2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid

2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid (PubChem CID 77101806) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid
PubChem CID77101806
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid
SMILESCCC(=CCOC1CCCC(CC)C1)C(=O)O
InChIInChI=1S/C14H24O3/c1-3-11-6-5-7-13(10-11)17-9-8-12(4-2)14(15)16/h8,11,13H,3-7,9-10H2,1-2H3,(H,15,16)
InChIKeyFTZDPZOZAGNBRU-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid
CID 77124811
2-ethyl-4-(2-ethylcyclohexyl)oxybut-2-enoic acid
CID 77100571
methyl 2-ethyl-4-(3-methylcyclohexyl)oxybut-2-enoate
CID 77100615
(3S)-1-ethoxy-3-ethylcyclohexane
CID 144585145
2-ethyl-4-[(1R,3R)-3-hydroxycyclohexyl]but-2-enoic acid
CID 69494108
2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid
CID 69494103
methyl 4-cyclohexyloxy-2-ethylbut-2-enoate
CID 77100568
1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one
CID 79396137
(E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
CID 142936460
(3-ethylcyclohexyl) 2-methylidenebutanoate
CID 156770755
(3-ethylcyclohexyl)-(3-ethylcyclopentyl)methanone
CID 65406793
(E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
CID 142936492

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid (CID 77101806) is 2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid is CCC(=CCOC1CCCC(CC)C1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid?
The InChIKey is FTZDPZOZAGNBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-3-11-6-5-7-13(10-11)17-9-8-12(4-2)14(15)16/h8,11,13H,3-7,9-10H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid?
2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid has a molecular weight of 240.34 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid is sourced from PubChem (CID 77101806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).