2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde

C22H40O5 — CID 87579909

IUPAC2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde
SMILESCCCCCCCCCCC(OCOC)C1(C=O)CCC(C2CCCO2)O1
InChIInChI=1S/C22H40O5/c1-3-4-5-6-7-8-9-10-13-21(26-18-24-2)22(17-23)15-14-20(27-22)19-12-11-16-25-19/h17,19-21H,3-16,18H2,1-2H3
InChIKeyGSIJQERCDPHQKP-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.80
Rot. Bonds15

About 2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde

2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde (PubChem CID 87579909) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde
PubChem CID87579909
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde
SMILESCCCCCCCCCCC(OCOC)C1(C=O)CCC(C2CCCO2)O1
InChIInChI=1S/C22H40O5/c1-3-4-5-6-7-8-9-10-13-21(26-18-24-2)22(17-23)15-14-20(27-22)19-12-11-16-25-19/h17,19-21H,3-16,18H2,1-2H3
InChIKeyGSIJQERCDPHQKP-UHFFFAOYSA-N
XLogP4.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
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
(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-[1-(2,2-Diethyl-1,3-dioxolan-4-yl)propan-2-yl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 58940243
5-[3-(2,2-Diethyl-1,3-dioxolan-4-yl)butan-2-yl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 58940474
5-Formyl-octahydro-5'-(1-methoxymethoxy undecyl)-[2.2']-bifuran
CID 76565465
5-[5-[11-(Methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 87579967
(2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 89398036
(2S,5S)-5-[(2S,5S)-5-[(2S)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 89398075
(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde
CID 10885578
2-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-(methoxymethoxy)ethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]acetaldehyde
CID 11961351
(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 101004102

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde?
The IUPAC name of 2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde (CID 87579909) is 2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for 2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde?
The canonical SMILES for 2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde is CCCCCCCCCCC(OCOC)C1(C=O)CCC(C2CCCO2)O1.
What is the InChIKey of 2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde?
The InChIKey is GSIJQERCDPHQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5/c1-3-4-5-6-7-8-9-10-13-21(26-18-24-2)22(17-23)15-14-20(27-22)19-12-11-16-25-19/h17,19-21H,3-16,18H2,1-2H3.
What are the key properties of 2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde?
2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde has a molecular weight of 384.56 g/mol, XLogP of 4.80, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 87579909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).