(2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate

C14H24O3 — CID 57070038

IUPAC(2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate
SMILESCC(=CC(C)(C)C)C(=O)OC1CCCCC1O
InChIInChI=1S/C14H24O3/c1-10(9-14(2,3)4)13(16)17-12-8-6-5-7-11(12)15/h9,11-12,15H,5-8H2,1-4H3
InChIKeyAIGFAENNIFEMMC-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.83
Rot. Bonds2

About (2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate

(2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate (PubChem CID 57070038) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate.

Molecular Properties

Compound Name(2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate
PubChem CID57070038
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate
SMILESCC(=CC(C)(C)C)C(=O)OC1CCCCC1O
InChIInChI=1S/C14H24O3/c1-10(9-14(2,3)4)13(16)17-12-8-6-5-7-11(12)15/h9,11-12,15H,5-8H2,1-4H3
InChIKeyAIGFAENNIFEMMC-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate?
The IUPAC name of (2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate (CID 57070038) is (2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate.
What is the SMILES notation for (2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate?
The canonical SMILES for (2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate is CC(=CC(C)(C)C)C(=O)OC1CCCCC1O.
What is the InChIKey of (2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate?
The InChIKey is AIGFAENNIFEMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-10(9-14(2,3)4)13(16)17-12-8-6-5-7-11(12)15/h9,11-12,15H,5-8H2,1-4H3.
What are the key properties of (2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate?
(2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate has a molecular weight of 240.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate is sourced from PubChem (CID 57070038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).