prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate

C18H24O5 — CID 23846718

IUPACprop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate
SMILESC=CCOC(=O)/C=C/C[C@@H](C)[C@@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C18H24O5/c1-3-12-23-17(20)6-4-5-14(2)18(21)15-7-9-16(10-8-15)22-13-11-19/h3-4,6-10,14,18-19,21H,1,5,11-13H2,2H3/b6-4+/t14-,18-/m1/s1
InChIKeyGBXAERLFLDJUDL-DBTGMAAUSA-N
MW320.39 g/mol
LogP2.40
Rot. Bonds10

About prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate

prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate (PubChem CID 23846718) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate
PubChem CID23846718
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Nameprop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate
SMILESC=CCOC(=O)/C=C/C[C@@H](C)[C@@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C18H24O5/c1-3-12-23-17(20)6-4-5-14(2)18(21)15-7-9-16(10-8-15)22-13-11-19/h3-4,6-10,14,18-19,21H,1,5,11-13H2,2H3/b6-4+/t14-,18-/m1/s1
InChIKeyGBXAERLFLDJUDL-DBTGMAAUSA-N
XLogP2.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate?
The IUPAC name of prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate (CID 23846718) is prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate.
What is the SMILES notation for prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate?
The canonical SMILES for prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate is C=CCOC(=O)/C=C/C[C@@H](C)[C@@H](O)c1ccc(OCCO)cc1.
What is the InChIKey of prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate?
The InChIKey is GBXAERLFLDJUDL-DBTGMAAUSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-12-23-17(20)6-4-5-14(2)18(21)15-7-9-16(10-8-15)22-13-11-19/h3-4,6-10,14,18-19,21H,1,5,11-13H2,2H3/b6-4+/t14-,18-/m1/s1.
What are the key properties of prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate?
prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate has a molecular weight of 320.39 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate is sourced from PubChem (CID 23846718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).