(Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal

C26H34O3 — CID 102264059

IUPAC(Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal
SMILESCC(C)[C@H](C/C=C\[C@@H](CCCC=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H34O3/c1-22(2)26(29-21-24-14-7-4-8-15-24)18-11-17-25(16-9-10-19-27)28-20-23-12-5-3-6-13-23/h3-8,11-15,17,19,22,25-26H,9-10,16,18,20-21H2,1-2H3/b17-11-/t25-,26+/m1/s1
InChIKeySMWRTRRQVBHBCK-SJJGMTDFSA-N
MW394.55 g/mol
LogP6.13
Rot. Bonds14

About (Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal

(Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal (PubChem CID 102264059) has the molecular formula C26H34O3 and a molecular weight of 394.55 g/mol. Its IUPAC name is (Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal.

Molecular Properties

Compound Name(Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal
PubChem CID102264059
Molecular FormulaC26H34O3
Molecular Weight394.55 g/mol
Exact Mass394.25
IUPAC Name(Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal
SMILESCC(C)[C@H](C/C=C\[C@@H](CCCC=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H34O3/c1-22(2)26(29-21-24-14-7-4-8-15-24)18-11-17-25(16-9-10-19-27)28-20-23-12-5-3-6-13-23/h3-8,11-15,17,19,22,25-26H,9-10,16,18,20-21H2,1-2H3/b17-11-/t25-,26+/m1/s1
InChIKeySMWRTRRQVBHBCK-SJJGMTDFSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 56.13
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal
CID 86746684
(3S,5Z,7R)-2-methyl-7-phenylmethoxyundeca-5,10-dien-3-ol
CID 10880742
(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dienal
CID 11449051
7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal
CID 162350449
14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal
CID 162350506
(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dien-1-ol
CID 11150405
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
CID 11832740
methyl (E,2S,6R,10S)-2-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-10-phenylmethoxyundec-4-enoate
CID 10885595
(7S)-7,10-bis(phenylmethoxy)decanal
CID 25269716
(5R)-5-[(4-methoxyphenyl)methoxy]hept-6-enal
CID 71665399
methanol;3-phenylmethoxybutanal
CID 170758415
(2E,4S,6Z)-4-phenylmethoxydodeca-2,6-dienal
CID 66560580

Frequently Asked Questions

What is the IUPAC name of (Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal?
The IUPAC name of (Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal (CID 102264059) is (Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal.
What is the SMILES notation for (Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal?
The canonical SMILES for (Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal is CC(C)[C@H](C/C=C\[C@@H](CCCC=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal?
The InChIKey is SMWRTRRQVBHBCK-SJJGMTDFSA-N. The full InChI is InChI=1S/C26H34O3/c1-22(2)26(29-21-24-14-7-4-8-15-24)18-11-17-25(16-9-10-19-27)28-20-23-12-5-3-6-13-23/h3-8,11-15,17,19,22,25-26H,9-10,16,18,20-21H2,1-2H3/b17-11-/t25-,26+/m1/s1.
What are the key properties of (Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal?
(Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal has a molecular weight of 394.55 g/mol, XLogP of 6.13, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal is sourced from PubChem (CID 102264059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).