(4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate

C14H24O2 — CID 129100429

IUPAC(4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate
SMILESC=CC(=O)OC1CC(CCCC)C(C)(C)C1
InChIInChI=1S/C14H24O2/c1-5-7-8-11-9-12(10-14(11,3)4)16-13(15)6-2/h6,11-12H,2,5,7-10H2,1,3-4H3
InChIKeyMXBNPDWVLPQQSN-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds5

About (4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate

(4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate (PubChem CID 129100429) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate.

Molecular Properties

Compound Name(4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate
PubChem CID129100429
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate
SMILESC=CC(=O)OC1CC(CCCC)C(C)(C)C1
InChIInChI=1S/C14H24O2/c1-5-7-8-11-9-12(10-14(11,3)4)16-13(15)6-2/h6,11-12H,2,5,7-10H2,1,3-4H3
InChIKeyMXBNPDWVLPQQSN-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,2,6-trimethylpiperidin-4-yl) prop-2-enoate
CID 144639404
[(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate
CID 132566052
(4-decoxycyclohexyl) prop-2-enoate
CID 141237314
(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) prop-2-enoate
CID 141336457
(3-butyloxiran-2-yl) prop-2-enoate
CID 22415913
1,1-dimethyl-2-octylcyclopropane
CID 15329257
(4-ethyl-3-propylcyclohexyl) prop-2-enoate
CID 166969439
[(1S,4S)-4-ethyl-2,2,3,3-tetramethylcyclopentyl] prop-2-enoate
CID 174020370
2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid
CID 175490543
(3-ethyl-5-methylcyclohexyl) prop-2-enoate
CID 89367928
(2,2,4,6,6-pentamethyl-1-nonoxypiperidin-3-yl) prop-2-enoate
CID 141336453
CID 159294157
CID 159294157

Frequently Asked Questions

What is the IUPAC name of (4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate?
The IUPAC name of (4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate (CID 129100429) is (4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate.
What is the SMILES notation for (4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate?
The canonical SMILES for (4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate is C=CC(=O)OC1CC(CCCC)C(C)(C)C1.
What is the InChIKey of (4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate?
The InChIKey is MXBNPDWVLPQQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-7-8-11-9-12(10-14(11,3)4)16-13(15)6-2/h6,11-12H,2,5,7-10H2,1,3-4H3.
What are the key properties of (4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate?
(4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate is sourced from PubChem (CID 129100429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).