butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate

C13H22O3 — CID 90368254

IUPACbutyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OC)(C(=O)OCCCC)CC1
InChIInChI=1S/C13H22O3/c1-4-5-10-16-12(14)13(15-3)8-6-11(2)7-9-13/h2,4-10H2,1,3H3
InChIKeyCCPAJUFQQYDAKP-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds5

About butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate

butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate (PubChem CID 90368254) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate
PubChem CID90368254
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namebutyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OC)(C(=O)OCCCC)CC1
InChIInChI=1S/C13H22O3/c1-4-5-10-16-12(14)13(15-3)8-6-11(2)7-9-13/h2,4-10H2,1,3H3
InChIKeyCCPAJUFQQYDAKP-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
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-methoxy-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate (CID 90368254) is butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(OC)(C(=O)OCCCC)CC1.
What is the InChIKey of butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is CCPAJUFQQYDAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-10-16-12(14)13(15-3)8-6-11(2)7-9-13/h2,4-10H2,1,3H3.
What are the key properties of butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate?
butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 90368254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).