1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene

C28H46O4 — CID 155461245

IUPAC1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene
SMILESCCCCCCC(C)(C)c1cc(OCOCC)c(C2C=C(C)CCC2)c(OCOCC)c1
InChIInChI=1S/C28H46O4/c1-7-10-11-12-16-28(5,6)24-18-25(31-20-29-8-2)27(23-15-13-14-22(4)17-23)26(19-24)32-21-30-9-3/h17-19,23H,7-16,20-21H2,1-6H3
InChIKeyPTRPHMPHQAUPKI-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.89
Rot. Bonds15

About 1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene

1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene (PubChem CID 155461245) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene.

Molecular Properties

Compound Name1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene
PubChem CID155461245
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene
SMILESCCCCCCC(C)(C)c1cc(OCOCC)c(C2C=C(C)CCC2)c(OCOCC)c1
InChIInChI=1S/C28H46O4/c1-7-10-11-12-16-28(5,6)24-18-25(31-20-29-8-2)27(23-15-13-14-22(4)17-23)26(19-24)32-21-30-9-3/h17-19,23H,7-16,20-21H2,1-6H3
InChIKeyPTRPHMPHQAUPKI-UHFFFAOYSA-N
XLogP7.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-2-[3-(fluoromethyl)cyclohex-2-en-1-yl]-5-(2-methyloctan-2-yl)phenol
CID 146508229
methoxy-[3-[methoxy(phenyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)phenoxy]-phenylphosphane
CID 155575722
1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene
CID 155461306
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422
[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate
CID 66937738
[3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate
CID 155575520
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 44581105
[3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate
CID 57434804
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene
CID 155461252
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane
CID 145231065

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene?
The IUPAC name of 1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene (CID 155461245) is 1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene.
What is the SMILES notation for 1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene?
The canonical SMILES for 1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene is CCCCCCC(C)(C)c1cc(OCOCC)c(C2C=C(C)CCC2)c(OCOCC)c1.
What is the InChIKey of 1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene?
The InChIKey is PTRPHMPHQAUPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-7-10-11-12-16-28(5,6)24-18-25(31-20-29-8-2)27(23-15-13-14-22(4)17-23)26(19-24)32-21-30-9-3/h17-19,23H,7-16,20-21H2,1-6H3.
What are the key properties of 1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene?
1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene has a molecular weight of 446.67 g/mol, XLogP of 7.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene is sourced from PubChem (CID 155461245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).