(2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal

C30H48O3 — CID 15508045

IUPAC(2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal
SMILESCCCCCCCCCC[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](C)/C=C(C)/C=C(\C)C=O
InChIInChI=1S/C30H48O3/c1-7-8-9-10-11-12-13-14-15-26(4)30(27(5)21-24(2)20-25(3)22-31)33-23-28-16-18-29(32-6)19-17-28/h16-22,26-27,30H,7-15,23H2,1-6H3/b24-21+,25-20+/t26-,27+,30+/m0/s1
InChIKeyRIUHPTKPFBMHJN-MCSZQDSWSA-N
MW456.71 g/mol
LogP8.47
Rot. Bonds18

About (2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal

(2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal (PubChem CID 15508045) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal.

Molecular Properties

Compound Name(2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal
PubChem CID15508045
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal
SMILESCCCCCCCCCC[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](C)/C=C(C)/C=C(\C)C=O
InChIInChI=1S/C30H48O3/c1-7-8-9-10-11-12-13-14-15-26(4)30(27(5)21-24(2)20-25(3)22-31)33-23-28-16-18-29(32-6)19-17-28/h16-22,26-27,30H,7-15,23H2,1-6H3/b24-21+,25-20+/t26-,27+,30+/m0/s1
InChIKeyRIUHPTKPFBMHJN-MCSZQDSWSA-N
XLogP8.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal?
The IUPAC name of (2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal (CID 15508045) is (2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal.
What is the SMILES notation for (2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal?
The canonical SMILES for (2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal is CCCCCCCCCC[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](C)/C=C(C)/C=C(\C)C=O.
What is the InChIKey of (2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal?
The InChIKey is RIUHPTKPFBMHJN-MCSZQDSWSA-N. The full InChI is InChI=1S/C30H48O3/c1-7-8-9-10-11-12-13-14-15-26(4)30(27(5)21-24(2)20-25(3)22-31)33-23-28-16-18-29(32-6)19-17-28/h16-22,26-27,30H,7-15,23H2,1-6H3/b24-21+,25-20+/t26-,27+,30+/m0/s1.
What are the key properties of (2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal?
(2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal has a molecular weight of 456.71 g/mol, XLogP of 8.47, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R,7R,8S)-7-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyloctadeca-2,4-dienal is sourced from PubChem (CID 15508045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).