ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate

C14H24O4 — CID 151424997

IUPACethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)C(OC(CC)CC)CCC1
InChIInChI=1S/C14H24O4/c1-4-10(5-2)18-12-9-7-8-11(13(12)15)14(16)17-6-3/h10,12,15H,4-9H2,1-3H3
InChIKeyPBIIWQFXPFSKST-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 151424997) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID151424997
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)C(OC(CC)CC)CCC1
InChIInChI=1S/C14H24O4/c1-4-10(5-2)18-12-9-7-8-11(13(12)15)14(16)17-6-3/h10,12,15H,4-9H2,1-3H3
InChIKeyPBIIWQFXPFSKST-UHFFFAOYSA-N
XLogP3.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 151424997) is ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=C(O)C(OC(CC)CC)CCC1.
What is the InChIKey of ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is PBIIWQFXPFSKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-10(5-2)18-12-9-7-8-11(13(12)15)14(16)17-6-3/h10,12,15H,4-9H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 151424997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).