(4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal

C23H44O6 — CID 10811848

IUPAC(4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal
SMILESCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@@H](CCC=O)OCOC)O1
InChIInChI=1S/C23H44O6/c1-4-5-6-7-8-9-10-11-13-20(27-18-25-2)22-15-16-23(29-22)21(14-12-17-24)28-19-26-3/h17,20-23H,4-16,18-19H2,1-3H3/t20-,21+,22+,23+/m0/s1
InChIKeyQJUNHDVJKMCORL-WBADGQHESA-N
MW416.60 g/mol
LogP5.02
Rot. Bonds20

About (4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal

(4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal (PubChem CID 10811848) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is (4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal.

Molecular Properties

Compound Name(4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal
PubChem CID10811848
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name(4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal
SMILESCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@@H](CCC=O)OCOC)O1
InChIInChI=1S/C23H44O6/c1-4-5-6-7-8-9-10-11-13-20(27-18-25-2)22-15-16-23(29-22)21(14-12-17-24)28-19-26-3/h17,20-23H,4-16,18-19H2,1-3H3/t20-,21+,22+,23+/m0/s1
InChIKeyQJUNHDVJKMCORL-WBADGQHESA-N
XLogP5.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal?
The IUPAC name of (4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal (CID 10811848) is (4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal.
What is the SMILES notation for (4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal?
The canonical SMILES for (4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal is CCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@@H](CCC=O)OCOC)O1.
What is the InChIKey of (4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal?
The InChIKey is QJUNHDVJKMCORL-WBADGQHESA-N. The full InChI is InChI=1S/C23H44O6/c1-4-5-6-7-8-9-10-11-13-20(27-18-25-2)22-15-16-23(29-22)21(14-12-17-24)28-19-26-3/h17,20-23H,4-16,18-19H2,1-3H3/t20-,21+,22+,23+/m0/s1.
What are the key properties of (4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal?
(4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal has a molecular weight of 416.60 g/mol, XLogP of 5.02, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal is sourced from PubChem (CID 10811848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).