butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate

C14H24O3 — CID 90368251

IUPACbutyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OCC)(C(=O)OCCCC)CC1
InChIInChI=1S/C14H24O3/c1-4-6-11-16-13(15)14(17-5-2)9-7-12(3)8-10-14/h3-11H2,1-2H3
InChIKeyOPSMDXGKPDYMDV-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.24
Rot. Bonds6

About butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate

butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate (PubChem CID 90368251) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
PubChem CID90368251
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namebutyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OCC)(C(=O)OCCCC)CC1
InChIInChI=1S/C14H24O3/c1-4-6-11-16-13(15)14(17-5-2)9-7-12(3)8-10-14/h3-11H2,1-2H3
InChIKeyOPSMDXGKPDYMDV-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate (CID 90368251) is butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(OCC)(C(=O)OCCCC)CC1.
What is the InChIKey of butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is OPSMDXGKPDYMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-6-11-16-13(15)14(17-5-2)9-7-12(3)8-10-14/h3-11H2,1-2H3.
What are the key properties of butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 240.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 90368251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).