butyl 4-methylidenecyclohexane-1-carboxylate

C12H20O2 — CID 66827636

IUPACbutyl 4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OCCCC)CC1
InChIInChI=1S/C12H20O2/c1-3-4-9-14-12(13)11-7-5-10(2)6-8-11/h11H,2-9H2,1H3
InChIKeyMIFVFXNAACDZDV-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds4

About butyl 4-methylidenecyclohexane-1-carboxylate

butyl 4-methylidenecyclohexane-1-carboxylate (PubChem CID 66827636) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is butyl 4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-methylidenecyclohexane-1-carboxylate
PubChem CID66827636
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namebutyl 4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OCCCC)CC1
InChIInChI=1S/C12H20O2/c1-3-4-9-14-12(13)11-7-5-10(2)6-8-11/h11H,2-9H2,1H3
InChIKeyMIFVFXNAACDZDV-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of butyl 4-methylidenecyclohexane-1-carboxylate (CID 66827636) is butyl 4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-methylidenecyclohexane-1-carboxylate is C=C1CCC(C(=O)OCCCC)CC1.
What is the InChIKey of butyl 4-methylidenecyclohexane-1-carboxylate?
The InChIKey is MIFVFXNAACDZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-9-14-12(13)11-7-5-10(2)6-8-11/h11H,2-9H2,1H3.
What are the key properties of butyl 4-methylidenecyclohexane-1-carboxylate?
butyl 4-methylidenecyclohexane-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 66827636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).