5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde

C22H40O5 — CID 87579967

IUPAC5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
SMILESCOCOCCCCCCCCCCCC1CCC(C2CCC(C=O)O2)O1
InChIInChI=1S/C22H40O5/c1-24-18-25-16-10-8-6-4-2-3-5-7-9-11-19-12-14-21(26-19)22-15-13-20(17-23)27-22/h17,19-22H,2-16,18H2,1H3
InChIKeyLEYMXSVCLWQZKW-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.80
Rot. Bonds16

About 5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde

5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde (PubChem CID 87579967) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is 5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
PubChem CID87579967
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
SMILESCOCOCCCCCCCCCCCC1CCC(C2CCC(C=O)O2)O1
InChIInChI=1S/C22H40O5/c1-24-18-25-16-10-8-6-4-2-3-5-7-9-11-19-12-14-21(26-19)22-15-13-20(17-23)27-22/h17,19-22H,2-16,18H2,1H3
InChIKeyLEYMXSVCLWQZKW-UHFFFAOYSA-N
XLogP4.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde
CID 135029667
(5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one
CID 139039708
(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 57558427
(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 57660961
5-[2-(2,2-Diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 58940394
5-Formyl-octahydro-5'-(1-methoxymethoxy undecyl)-[2.2']-bifuran
CID 76565465
2-[1-(Methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde
CID 87579909
2-[1-(Methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde
CID 87669320
(5-Formyloxolan-2-yl)methyl dodecanoate
CID 126696508
(2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde
CID 130336045
(2R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolane-2-carbaldehyde
CID 140231572
(2R)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yloxy)propanal
CID 169110032

Frequently Asked Questions

What is the IUPAC name of 5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
The IUPAC name of 5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde (CID 87579967) is 5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde.
What is the SMILES notation for 5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
The canonical SMILES for 5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde is COCOCCCCCCCCCCCC1CCC(C2CCC(C=O)O2)O1.
What is the InChIKey of 5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
The InChIKey is LEYMXSVCLWQZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5/c1-24-18-25-16-10-8-6-4-2-3-5-7-9-11-19-12-14-21(26-19)22-15-13-20(17-23)27-22/h17,19-22H,2-16,18H2,1H3.
What are the key properties of 5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde has a molecular weight of 384.56 g/mol, XLogP of 4.80, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[11-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde is sourced from PubChem (CID 87579967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).