[4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone

C25H32O5 — CID 174954762

IUPAC[4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESO=C(C1=CCC(CCCOCC2CO2)(CCCOCC2CO2)C=C1)c1ccccc1
InChIInChI=1S/C25H32O5/c26-24(20-6-2-1-3-7-20)21-8-12-25(13-9-21,10-4-14-27-16-22-18-29-22)11-5-15-28-17-23-19-30-23/h1-3,6-9,12,22-23H,4-5,10-11,13-19H2
InChIKeyIGZXONYGLNAVQU-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.13
Rot. Bonds14

About [4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone

[4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone (PubChem CID 174954762) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is [4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone
PubChem CID174954762
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESO=C(C1=CCC(CCCOCC2CO2)(CCCOCC2CO2)C=C1)c1ccccc1
InChIInChI=1S/C25H32O5/c26-24(20-6-2-1-3-7-20)21-8-12-25(13-9-21,10-4-14-27-16-22-18-29-22)11-5-15-28-17-23-19-30-23/h1-3,6-9,12,22-23H,4-5,10-11,13-19H2
InChIKeyIGZXONYGLNAVQU-UHFFFAOYSA-N
XLogP4.13
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The IUPAC name of [4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone (CID 174954762) is [4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The canonical SMILES for [4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone is O=C(C1=CCC(CCCOCC2CO2)(CCCOCC2CO2)C=C1)c1ccccc1.
What is the InChIKey of [4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The InChIKey is IGZXONYGLNAVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c26-24(20-6-2-1-3-7-20)21-8-12-25(13-9-21,10-4-14-27-16-22-18-29-22)11-5-15-28-17-23-19-30-23/h1-3,6-9,12,22-23H,4-5,10-11,13-19H2.
What are the key properties of [4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
[4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone has a molecular weight of 412.53 g/mol, XLogP of 4.13, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis[3-(oxiran-2-ylmethoxy)propyl]cyclohexa-1,5-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 174954762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).