(2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal

C21H34O3 — CID 11256124

IUPAC(2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal
SMILESCOc1ccc(COC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)C=O)cc1
InChIInChI=1S/C21H34O3/c1-16(11-18(3)13-22)10-17(2)12-19(4)14-24-15-20-6-8-21(23-5)9-7-20/h6-9,13,16-19H,10-12,14-15H2,1-5H3/t16-,17+,18+,19+/m1/s1
InChIKeyZZMCMYBKCMGRDK-XWSJACJDSA-N
MW334.50 g/mol
LogP5.13
Rot. Bonds12

About (2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal

(2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal (PubChem CID 11256124) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal.

Molecular Properties

Compound Name(2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal
PubChem CID11256124
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal
SMILESCOc1ccc(COC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)C=O)cc1
InChIInChI=1S/C21H34O3/c1-16(11-18(3)13-22)10-17(2)12-19(4)14-24-15-20-6-8-21(23-5)9-7-20/h6-9,13,16-19H,10-12,14-15H2,1-5H3/t16-,17+,18+,19+/m1/s1
InChIKeyZZMCMYBKCMGRDK-XWSJACJDSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal?
The IUPAC name of (2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal (CID 11256124) is (2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal.
What is the SMILES notation for (2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal?
The canonical SMILES for (2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal is COc1ccc(COC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)C=O)cc1.
What is the InChIKey of (2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal?
The InChIKey is ZZMCMYBKCMGRDK-XWSJACJDSA-N. The full InChI is InChI=1S/C21H34O3/c1-16(11-18(3)13-22)10-17(2)12-19(4)14-24-15-20-6-8-21(23-5)9-7-20/h6-9,13,16-19H,10-12,14-15H2,1-5H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of (2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal?
(2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal has a molecular weight of 334.50 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S,8S)-9-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethylnonanal is sourced from PubChem (CID 11256124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).