4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid

C12H20O3 — CID 77124811

IUPAC4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOCC1CCCC1)C(=O)O
InChIInChI=1S/C12H20O3/c1-2-11(12(13)14)7-8-15-9-10-5-3-4-6-10/h7,10H,2-6,8-9H2,1H3,(H,13,14)
InChIKeySQBSTNQPLMTYLS-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.61
Rot. Bonds6

About 4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid

4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid (PubChem CID 77124811) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid
PubChem CID77124811
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOCC1CCCC1)C(=O)O
InChIInChI=1S/C12H20O3/c1-2-11(12(13)14)7-8-15-9-10-5-3-4-6-10/h7,10H,2-6,8-9H2,1H3,(H,13,14)
InChIKeySQBSTNQPLMTYLS-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate
CID 114247893
2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid
CID 77101806
2-ethyl-4-(2-ethylcyclohexyl)oxybut-2-enoic acid
CID 77100571
4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103240089
2-methyl-4-(piperidin-3-ylmethoxy)but-2-enoic acid
CID 83213207
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
ethyl (E)-4-(cyclopentylmethoxy)but-2-enoate
CID 80545807
2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid
CID 106446591
2-ethyl-4-propan-2-yloxybut-2-enoic acid
CID 77100581
2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
CID 77100608
2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
CID 106137074

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid (CID 77124811) is 4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid is CCC(=CCOCC1CCCC1)C(=O)O.
What is the InChIKey of 4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid?
The InChIKey is SQBSTNQPLMTYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-11(12(13)14)7-8-15-9-10-5-3-4-6-10/h7,10H,2-6,8-9H2,1H3,(H,13,14).
What are the key properties of 4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid?
4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77124811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).