(3-butoxy-1-methylcyclopentyl) prop-2-enoate

C13H22O3 — CID 58844093

IUPAC(3-butoxy-1-methylcyclopentyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CCC(OCCCC)C1
InChIInChI=1S/C13H22O3/c1-4-6-9-15-11-7-8-13(3,10-11)16-12(14)5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyWLKMABWMTXGZSX-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds6

About (3-butoxy-1-methylcyclopentyl) prop-2-enoate

(3-butoxy-1-methylcyclopentyl) prop-2-enoate (PubChem CID 58844093) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3-butoxy-1-methylcyclopentyl) prop-2-enoate.

Molecular Properties

Compound Name(3-butoxy-1-methylcyclopentyl) prop-2-enoate
PubChem CID58844093
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(3-butoxy-1-methylcyclopentyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CCC(OCCCC)C1
InChIInChI=1S/C13H22O3/c1-4-6-9-15-11-7-8-13(3,10-11)16-12(14)5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyWLKMABWMTXGZSX-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl 1-amino-3-butoxycyclopentane-1-carboxylate
CID 79648394
(4-decoxycyclohexyl) prop-2-enoate
CID 141237314
(1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate
CID 145215456
methyl 3-butoxy-1-(ethylamino)cyclopentane-1-carboxylate
CID 79648618
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648352
3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485291
1-amino-3-pentoxycyclohexane-1-carboxylic acid
CID 79638175
1-O-butyl 3-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485067
(1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate
CID 164546613
ethyl 1-(ethylamino)-3-hexoxycyclopentane-1-carboxylate
CID 79648423
ethyl 1-(cyclopropylamino)-3-pentoxycyclopentane-1-carboxylate
CID 79648395
3-heptoxy-1-(methylamino)cyclopentane-1-carboxamide
CID 79648653

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-1-methylcyclopentyl) prop-2-enoate?
The IUPAC name of (3-butoxy-1-methylcyclopentyl) prop-2-enoate (CID 58844093) is (3-butoxy-1-methylcyclopentyl) prop-2-enoate.
What is the SMILES notation for (3-butoxy-1-methylcyclopentyl) prop-2-enoate?
The canonical SMILES for (3-butoxy-1-methylcyclopentyl) prop-2-enoate is C=CC(=O)OC1(C)CCC(OCCCC)C1.
What is the InChIKey of (3-butoxy-1-methylcyclopentyl) prop-2-enoate?
The InChIKey is WLKMABWMTXGZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-6-9-15-11-7-8-13(3,10-11)16-12(14)5-2/h5,11H,2,4,6-10H2,1,3H3.
What are the key properties of (3-butoxy-1-methylcyclopentyl) prop-2-enoate?
(3-butoxy-1-methylcyclopentyl) prop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-1-methylcyclopentyl) prop-2-enoate is sourced from PubChem (CID 58844093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).