butyl 4-methoxycyclohexane-1-carboxylate

C12H22O3 — CID 91695742

IUPACbutyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C12H22O3/c1-3-4-9-15-12(13)10-5-7-11(14-2)8-6-10/h10-11H,3-9H2,1-2H3
InChIKeyRWMKKRUZLLRKQE-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds5

About butyl 4-methoxycyclohexane-1-carboxylate

butyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 91695742) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is butyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-methoxycyclohexane-1-carboxylate
PubChem CID91695742
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namebutyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C12H22O3/c1-3-4-9-15-12(13)10-5-7-11(14-2)8-6-10/h10-11H,3-9H2,1-2H3
InChIKeyRWMKKRUZLLRKQE-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of butyl 4-methoxycyclohexane-1-carboxylate (CID 91695742) is butyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-methoxycyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(OC)CC1.
What is the InChIKey of butyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is RWMKKRUZLLRKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-4-9-15-12(13)10-5-7-11(14-2)8-6-10/h10-11H,3-9H2,1-2H3.
What are the key properties of butyl 4-methoxycyclohexane-1-carboxylate?
butyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 214.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91695742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).