methyl (E)-4-(1-formylcyclohexyl)but-2-enoate

C12H18O3 — CID 11241269

IUPACmethyl (E)-4-(1-formylcyclohexyl)but-2-enoate
SMILESCOC(=O)/C=C/CC1(C=O)CCCCC1
InChIInChI=1S/C12H18O3/c1-15-11(14)6-5-9-12(10-13)7-3-2-4-8-12/h5-6,10H,2-4,7-9H2,1H3/b6-5+
InChIKeyBFTSBICXDGQUBA-AATRIKPKSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About methyl (E)-4-(1-formylcyclohexyl)but-2-enoate

methyl (E)-4-(1-formylcyclohexyl)but-2-enoate (PubChem CID 11241269) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (E)-4-(1-formylcyclohexyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(1-formylcyclohexyl)but-2-enoate
PubChem CID11241269
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (E)-4-(1-formylcyclohexyl)but-2-enoate
SMILESCOC(=O)/C=C/CC1(C=O)CCCCC1
InChIInChI=1S/C12H18O3/c1-15-11(14)6-5-9-12(10-13)7-3-2-4-8-12/h5-6,10H,2-4,7-9H2,1H3/b6-5+
InChIKeyBFTSBICXDGQUBA-AATRIKPKSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(1-formylcyclohexyl)but-2-enoate?
The IUPAC name of methyl (E)-4-(1-formylcyclohexyl)but-2-enoate (CID 11241269) is methyl (E)-4-(1-formylcyclohexyl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(1-formylcyclohexyl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(1-formylcyclohexyl)but-2-enoate is COC(=O)/C=C/CC1(C=O)CCCCC1.
What is the InChIKey of methyl (E)-4-(1-formylcyclohexyl)but-2-enoate?
The InChIKey is BFTSBICXDGQUBA-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O3/c1-15-11(14)6-5-9-12(10-13)7-3-2-4-8-12/h5-6,10H,2-4,7-9H2,1H3/b6-5+.
What are the key properties of methyl (E)-4-(1-formylcyclohexyl)but-2-enoate?
methyl (E)-4-(1-formylcyclohexyl)but-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(1-formylcyclohexyl)but-2-enoate is sourced from PubChem (CID 11241269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).