(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate

C13H22O2 — CID 69498102

IUPAC(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C13H22O2/c1-5-12(14)15-11-7-6-8-13(4,9-11)10(2)3/h5,10-11H,1,6-9H2,2-4H3
InChIKeyHKLADVGBEHNDDH-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds3

About (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate

(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate (PubChem CID 69498102) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate
PubChem CID69498102
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C13H22O2/c1-5-12(14)15-11-7-6-8-13(4,9-11)10(2)3/h5,10-11H,1,6-9H2,2-4H3
InChIKeyHKLADVGBEHNDDH-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate?
The IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate (CID 69498102) is (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate.
What is the SMILES notation for (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate?
The canonical SMILES for (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate is C=CC(=O)OC1CCCC(C)(C(C)C)C1.
What is the InChIKey of (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate?
The InChIKey is HKLADVGBEHNDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-12(14)15-11-7-6-8-13(4,9-11)10(2)3/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate?
(3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-propan-2-ylcyclohexyl) prop-2-enoate is sourced from PubChem (CID 69498102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).