2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde

C22H42O5 — CID 87669320

IUPAC2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde
SMILESCCCCCCCCCCC(OCOC)C1CCCO1.O=CC1CCCO1
InChIInChI=1S/C17H34O3.C5H8O2/c1-3-4-5-6-7-8-9-10-12-17(20-15-18-2)16-13-11-14-19-16;6-4-5-2-1-3-7-5/h16-17H,3-15H2,1-2H3;4-5H,1-3H2
InChIKeyQYSHCTAYDDJNAJ-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.05
Rot. Bonds14

About 2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde

2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde (PubChem CID 87669320) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde.

Molecular Properties

Compound Name2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde
PubChem CID87669320
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde
SMILESCCCCCCCCCCC(OCOC)C1CCCO1.O=CC1CCCO1
InChIInChI=1S/C17H34O3.C5H8O2/c1-3-4-5-6-7-8-9-10-12-17(20-15-18-2)16-13-11-14-19-16;6-4-5-2-1-3-7-5/h16-17H,3-15H2,1-2H3;4-5H,1-3H2
InChIKeyQYSHCTAYDDJNAJ-UHFFFAOYSA-N
XLogP5.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.05
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,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
5-[5-[11-(Methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 87579967
(2R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolane-2-carbaldehyde
CID 140231572
(4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10339155
(4R)-4-(methoxymethoxy)-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]butanal
CID 10811848
(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
(2R,5R)-5-[(1R)-1-(methoxymethoxy)dodecyl]oxolane-2-carbaldehyde
CID 11001995
(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolane-2-carbaldehyde
CID 11110657
(6R)-6-(methoxymethoxy)-6-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]hexanal
CID 11799988

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde?
The IUPAC name of 2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde (CID 87669320) is 2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde.
What is the SMILES notation for 2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde?
The canonical SMILES for 2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde is CCCCCCCCCCC(OCOC)C1CCCO1.O=CC1CCCO1.
What is the InChIKey of 2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde?
The InChIKey is QYSHCTAYDDJNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3.C5H8O2/c1-3-4-5-6-7-8-9-10-12-17(20-15-18-2)16-13-11-14-19-16;6-4-5-2-1-3-7-5/h16-17H,3-15H2,1-2H3;4-5H,1-3H2.
What are the key properties of 2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde?
2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde has a molecular weight of 386.57 g/mol, XLogP of 5.05, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methoxymethoxy)undecyl]oxolane;oxolane-2-carbaldehyde is sourced from PubChem (CID 87669320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).