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

C14H22O2 — CID 10398645

IUPAC(4-prop-1-en-2-ylcyclohexen-1-yl)methyl butanoate
SMILESC=C(C)C1CC=C(COC(=O)CCC)CC1
InChIInChI=1S/C14H22O2/c1-4-5-14(15)16-10-12-6-8-13(9-7-12)11(2)3/h6,13H,2,4-5,7-10H2,1,3H3
InChIKeyHAQGPJPCMFOGLO-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds5

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

(4-prop-1-en-2-ylcyclohexen-1-yl)methyl butanoate (PubChem CID 10398645) 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 butanoate.

Molecular Properties

Compound Name(4-prop-1-en-2-ylcyclohexen-1-yl)methyl butanoate
PubChem CID10398645
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4-prop-1-en-2-ylcyclohexen-1-yl)methyl butanoate
SMILESC=C(C)C1CC=C(COC(=O)CCC)CC1
InChIInChI=1S/C14H22O2/c1-4-5-14(15)16-10-12-6-8-13(9-7-12)11(2)3/h6,13H,2,4-5,7-10H2,1,3H3
InChIKeyHAQGPJPCMFOGLO-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
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 butanoate?
The IUPAC name of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl butanoate (CID 10398645) is (4-prop-1-en-2-ylcyclohexen-1-yl)methyl butanoate.
What is the SMILES notation for (4-prop-1-en-2-ylcyclohexen-1-yl)methyl butanoate?
The canonical SMILES for (4-prop-1-en-2-ylcyclohexen-1-yl)methyl butanoate is C=C(C)C1CC=C(COC(=O)CCC)CC1.
What is the InChIKey of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl butanoate?
The InChIKey is HAQGPJPCMFOGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-14(15)16-10-12-6-8-13(9-7-12)11(2)3/h6,13H,2,4-5,7-10H2,1,3H3.
What are the key properties of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl butanoate?
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl butanoate has a molecular weight of 222.33 g/mol, XLogP of 3.63, 5 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 butanoate is sourced from PubChem (CID 10398645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).