(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate

C14H22O2 — CID 101320060

IUPAC(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate
SMILESC=C(C)C1CC=C(COC(=O)C(C)C)CC1
InChIInChI=1S/C14H22O2/c1-10(2)13-7-5-12(6-8-13)9-16-14(15)11(3)4/h5,11,13H,1,6-9H2,2-4H3
InChIKeyKAQYLYYVKDTFRT-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds4

About (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate

(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate (PubChem CID 101320060) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate.

Molecular Properties

Compound Name(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate
PubChem CID101320060
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate
SMILESC=C(C)C1CC=C(COC(=O)C(C)C)CC1
InChIInChI=1S/C14H22O2/c1-10(2)13-7-5-12(6-8-13)9-16-14(15)11(3)4/h5,11,13H,1,6-9H2,2-4H3
InChIKeyKAQYLYYVKDTFRT-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate?
The IUPAC name of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate (CID 101320060) is (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate.
What is the SMILES notation for (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate?
The canonical SMILES for (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate is C=C(C)C1CC=C(COC(=O)C(C)C)CC1.
What is the InChIKey of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate?
The InChIKey is KAQYLYYVKDTFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)13-7-5-12(6-8-13)9-16-14(15)11(3)4/h5,11,13H,1,6-9H2,2-4H3.
What are the key properties of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate?
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate has a molecular weight of 222.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate is sourced from PubChem (CID 101320060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).