(2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal

C29H38O2 — CID 101352806

IUPAC(2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal
SMILESCC[C@H](C)C[C@H](C)/C=C(\C=C(C)\C=C\C=C\C=C\C=C\C=O)COCc1ccccc1
InChIInChI=1S/C29H38O2/c1-5-25(2)20-27(4)22-29(24-31-23-28-17-13-11-14-18-28)21-26(3)16-12-9-7-6-8-10-15-19-30/h6-19,21-22,25,27H,5,20,23-24H2,1-4H3/b8-6+,9-7+,15-10+,16-12+,26-21+,29-22+/t25-,27-/m0/s1
InChIKeyVCUOZPMSKHHVMW-VZXAKELVSA-N
MW418.62 g/mol
LogP7.57
Rot. Bonds14

About (2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal

(2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal (PubChem CID 101352806) has the molecular formula C29H38O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal
PubChem CID101352806
Molecular FormulaC29H38O2
Molecular Weight418.62 g/mol
Exact Mass418.29
IUPAC Name(2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal
SMILESCC[C@H](C)C[C@H](C)/C=C(\C=C(C)\C=C\C=C\C=C\C=C\C=O)COCc1ccccc1
InChIInChI=1S/C29H38O2/c1-5-25(2)20-27(4)22-29(24-31-23-28-17-13-11-14-18-28)21-26(3)16-12-9-7-6-8-10-15-19-30/h6-19,21-22,25,27H,5,20,23-24H2,1-4H3/b8-6+,9-7+,15-10+,16-12+,26-21+,29-22+/t25-,27-/m0/s1
InChIKeyVCUOZPMSKHHVMW-VZXAKELVSA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal with MolForge

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Related Compounds

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CID 25112676
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(2E,4E)-6-phenylmethoxyhexa-2,4-dienal
CID 101487921
(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal
CID 11139553
2,6-dimethyl-8-phenylmethoxyoct-2-enal
CID 71442461
3-methyl-1-phenylmethoxybutan-2-one
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1-(2-phenylmethoxyethoxy)ethanol
CID 121292346
N-[(2S)-butan-2-yl]-2-phenylmethoxyacetamide
CID 95358537
(E)-4-phenylmethoxypent-2-enal
CID 59042461
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
3,5-dimethyl-1-phenylmethoxyhexane-2,4-dione
CID 11448025

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal?
The IUPAC name of (2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal (CID 101352806) is (2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal is CC[C@H](C)C[C@H](C)/C=C(\C=C(C)\C=C\C=C\C=C\C=C\C=O)COCc1ccccc1.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal?
The InChIKey is VCUOZPMSKHHVMW-VZXAKELVSA-N. The full InChI is InChI=1S/C29H38O2/c1-5-25(2)20-27(4)22-29(24-31-23-28-17-13-11-14-18-28)21-26(3)16-12-9-7-6-8-10-15-19-30/h6-19,21-22,25,27H,5,20,23-24H2,1-4H3/b8-6+,9-7+,15-10+,16-12+,26-21+,29-22+/t25-,27-/m0/s1.
What are the key properties of (2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal?
(2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal has a molecular weight of 418.62 g/mol, XLogP of 7.57, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal is sourced from PubChem (CID 101352806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).