pentyl 4-methylidenecyclohexane-1-carboxylate

C13H22O2 — CID 59498966

IUPACpentyl 4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OCCCCC)CC1
InChIInChI=1S/C13H22O2/c1-3-4-5-10-15-13(14)12-8-6-11(2)7-9-12/h12H,2-10H2,1H3
InChIKeyKGYGJIPZWHYOBO-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds5

About pentyl 4-methylidenecyclohexane-1-carboxylate

pentyl 4-methylidenecyclohexane-1-carboxylate (PubChem CID 59498966) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is pentyl 4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namepentyl 4-methylidenecyclohexane-1-carboxylate
PubChem CID59498966
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namepentyl 4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OCCCCC)CC1
InChIInChI=1S/C13H22O2/c1-3-4-5-10-15-13(14)12-8-6-11(2)7-9-12/h12H,2-10H2,1H3
InChIKeyKGYGJIPZWHYOBO-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
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 pentyl 4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of pentyl 4-methylidenecyclohexane-1-carboxylate (CID 59498966) is pentyl 4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for pentyl 4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for pentyl 4-methylidenecyclohexane-1-carboxylate is C=C1CCC(C(=O)OCCCCC)CC1.
What is the InChIKey of pentyl 4-methylidenecyclohexane-1-carboxylate?
The InChIKey is KGYGJIPZWHYOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-10-15-13(14)12-8-6-11(2)7-9-12/h12H,2-10H2,1H3.
What are the key properties of pentyl 4-methylidenecyclohexane-1-carboxylate?
pentyl 4-methylidenecyclohexane-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 59498966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).