4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde

C36H54O5 — CID 59245474

IUPAC4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde
SMILESCc1cc(OCCC(C)C)c(/C=C/c2cc(OCCC(C)C)c(C=O)cc2OCCC(C)C)cc1OCCC(C)C
InChIInChI=1S/C36H54O5/c1-25(2)12-16-38-33-21-30(34(20-29(33)9)39-17-13-26(3)4)10-11-31-22-36(41-19-15-28(7)8)32(24-37)23-35(31)40-18-14-27(5)6/h10-11,20-28H,12-19H2,1-9H3/b11-10+
InChIKeyORRYMSPULZESDI-ZHACJKMWSA-N
MW566.82 g/mol
LogP9.68
Rot. Bonds19

About 4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde

4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde (PubChem CID 59245474) has the molecular formula C36H54O5 and a molecular weight of 566.82 g/mol. Its IUPAC name is 4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde
PubChem CID59245474
Molecular FormulaC36H54O5
Molecular Weight566.82 g/mol
Exact Mass566.40
IUPAC Name4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde
SMILESCc1cc(OCCC(C)C)c(/C=C/c2cc(OCCC(C)C)c(C=O)cc2OCCC(C)C)cc1OCCC(C)C
InChIInChI=1S/C36H54O5/c1-25(2)12-16-38-33-21-30(34(20-29(33)9)39-17-13-26(3)4)10-11-31-22-36(41-19-15-28(7)8)32(24-37)23-35(31)40-18-14-27(5)6/h10-11,20-28H,12-19H2,1-9H3/b11-10+
InChIKeyORRYMSPULZESDI-ZHACJKMWSA-N
XLogP9.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde
CID 101039108
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476
[4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid
CID 23302151
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
4-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 61060048
1,4-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
3-amino-4-(3-methylbutoxy)benzaldehyde
CID 82057087
2-ethyl-4-(3-methylbutoxy)benzaldehyde
CID 175816667
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde?
The IUPAC name of 4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde (CID 59245474) is 4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde.
What is the SMILES notation for 4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde?
The canonical SMILES for 4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde is Cc1cc(OCCC(C)C)c(/C=C/c2cc(OCCC(C)C)c(C=O)cc2OCCC(C)C)cc1OCCC(C)C.
What is the InChIKey of 4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde?
The InChIKey is ORRYMSPULZESDI-ZHACJKMWSA-N. The full InChI is InChI=1S/C36H54O5/c1-25(2)12-16-38-33-21-30(34(20-29(33)9)39-17-13-26(3)4)10-11-31-22-36(41-19-15-28(7)8)32(24-37)23-35(31)40-18-14-27(5)6/h10-11,20-28H,12-19H2,1-9H3/b11-10+.
What are the key properties of 4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde?
4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde has a molecular weight of 566.82 g/mol, XLogP of 9.68, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde is sourced from PubChem (CID 59245474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).