2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate

C14H22O3 — CID 143209591

IUPAC2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate
SMILESCC(C)COC(=O)/C=C/C1CCC(C=O)CC1
InChIInChI=1S/C14H22O3/c1-11(2)10-17-14(16)8-7-12-3-5-13(9-15)6-4-12/h7-9,11-13H,3-6,10H2,1-2H3/b8-7+
InChIKeyKJXNQLBQGHTIKD-BQYQJAHWSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds5

About 2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate

2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate (PubChem CID 143209591) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate
PubChem CID143209591
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate
SMILESCC(C)COC(=O)/C=C/C1CCC(C=O)CC1
InChIInChI=1S/C14H22O3/c1-11(2)10-17-14(16)8-7-12-3-5-13(9-15)6-4-12/h7-9,11-13H,3-6,10H2,1-2H3/b8-7+
InChIKeyKJXNQLBQGHTIKD-BQYQJAHWSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (E)-3-cycloheptylprop-2-enoate
CID 11629960
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
CID 91695848
propyl (E)-3-cyclohexylprop-2-enoate
CID 10750409
amino 3-cyclopropylprop-2-enoate
CID 174359993
2-methylpropyl (E)-3-(2-methylpropoxy)prop-2-enoate
CID 22463383
6-cyclopropyl-4-oxohex-5-enal
CID 123628239
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
CID 102058822
2-methylpropyl 3-methoxyprop-2-enoate
CID 74018999
ethyl (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoate
CID 23062586
propyl (E)-3-cyclopentylprop-2-enoate
CID 10679014
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate?
The IUPAC name of 2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate (CID 143209591) is 2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate is CC(C)COC(=O)/C=C/C1CCC(C=O)CC1.
What is the InChIKey of 2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate?
The InChIKey is KJXNQLBQGHTIKD-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22O3/c1-11(2)10-17-14(16)8-7-12-3-5-13(9-15)6-4-12/h7-9,11-13H,3-6,10H2,1-2H3/b8-7+.
What are the key properties of 2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate?
2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate is sourced from PubChem (CID 143209591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).