2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one

C24H34O5 — CID 22661153

IUPAC2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
SMILESCOc1ccc(COC2C=C(CO)C(=O)C(/C(C)=C/CCC(C)C)C2OC)cc1
InChIInChI=1S/C24H34O5/c1-16(2)7-6-8-17(3)22-23(26)19(14-25)13-21(24(22)28-5)29-15-18-9-11-20(27-4)12-10-18/h8-13,16,21-22,24-25H,6-7,14-15H2,1-5H3/b17-8+
InChIKeyRHQUDEAURQRVBW-CAOOACKPSA-N
MW402.53 g/mol
LogP4.10
Rot. Bonds10

About 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one

2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one (PubChem CID 22661153) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
PubChem CID22661153
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
SMILESCOc1ccc(COC2C=C(CO)C(=O)C(/C(C)=C/CCC(C)C)C2OC)cc1
InChIInChI=1S/C24H34O5/c1-16(2)7-6-8-17(3)22-23(26)19(14-25)13-21(24(22)28-5)29-15-18-9-11-20(27-4)12-10-18/h8-13,16,21-22,24-25H,6-7,14-15H2,1-5H3/b17-8+
InChIKeyRHQUDEAURQRVBW-CAOOACKPSA-N
XLogP4.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one (CID 22661153) is 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one is COc1ccc(COC2C=C(CO)C(=O)C(/C(C)=C/CCC(C)C)C2OC)cc1.
What is the InChIKey of 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one?
The InChIKey is RHQUDEAURQRVBW-CAOOACKPSA-N. The full InChI is InChI=1S/C24H34O5/c1-16(2)7-6-8-17(3)22-23(26)19(14-25)13-21(24(22)28-5)29-15-18-9-11-20(27-4)12-10-18/h8-13,16,21-22,24-25H,6-7,14-15H2,1-5H3/b17-8+.
What are the key properties of 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one?
2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one has a molecular weight of 402.53 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 22661153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).