ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate

C24H36O5 — CID 171077180

IUPACethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C(CCCC(C)(C)CO)OC2CCCCO2)c1
InChIInChI=1S/C24H36O5/c1-4-27-22(26)14-13-19-9-7-10-20(17-19)21(11-8-15-24(2,3)18-25)29-23-12-5-6-16-28-23/h7,9-10,13-14,17,21,23,25H,4-6,8,11-12,15-16,18H2,1-3H3
InChIKeyQYXCQWASEKFZSO-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.04
Rot. Bonds11

About ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate

ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate (PubChem CID 171077180) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate
PubChem CID171077180
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Nameethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C(CCCC(C)(C)CO)OC2CCCCO2)c1
InChIInChI=1S/C24H36O5/c1-4-27-22(26)14-13-19-9-7-10-20(17-19)21(11-8-15-24(2,3)18-25)29-23-12-5-6-16-28-23/h7,9-10,13-14,17,21,23,25H,4-6,8,11-12,15-16,18H2,1-3H3
InChIKeyQYXCQWASEKFZSO-UHFFFAOYSA-N
XLogP5.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol
CID 171077010
[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate
CID 171076710
ethyl (E)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enoate
CID 142704315
ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate
CID 176798574
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
ethyl (E)-3-[3-(cyclohexylmethoxy)phenyl]prop-2-enoate
CID 58027574
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
[4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 11534711

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate (CID 171077180) is ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cccc(C(CCCC(C)(C)CO)OC2CCCCO2)c1.
What is the InChIKey of ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate?
The InChIKey is QYXCQWASEKFZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O5/c1-4-27-22(26)14-13-19-9-7-10-20(17-19)21(11-8-15-24(2,3)18-25)29-23-12-5-6-16-28-23/h7,9-10,13-14,17,21,23,25H,4-6,8,11-12,15-16,18H2,1-3H3.
What are the key properties of ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate?
ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate has a molecular weight of 404.55 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate is sourced from PubChem (CID 171077180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).