2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene

C21H44O3 — CID 157221541

IUPAC2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene
SMILESC=CC.CCCCCCCCC(CCOC)C(C)(OCC)OCC
InChIInChI=1S/C18H38O3.C3H6/c1-6-9-10-11-12-13-14-17(15-16-19-5)18(4,20-7-2)21-8-3;1-3-2/h17H,6-16H2,1-5H3;3H,1H2,2H3
InChIKeyATAZUSJFUWYDOX-UHFFFAOYSA-N
MW344.58 g/mol
LogP6.37
Rot. Bonds15

About 2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene

2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene (PubChem CID 157221541) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is 2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene.

Molecular Properties

Compound Name2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene
PubChem CID157221541
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene
SMILESC=CC.CCCCCCCCC(CCOC)C(C)(OCC)OCC
InChIInChI=1S/C18H38O3.C3H6/c1-6-9-10-11-12-13-14-17(15-16-19-5)18(4,20-7-2)21-8-3;1-3-2/h17H,6-16H2,1-5H3;3H,1H2,2H3
InChIKeyATAZUSJFUWYDOX-UHFFFAOYSA-N
XLogP6.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(triethoxymethyl)nonadec-1-ene
CID 150184812
2-(1,1-diethoxyethyl)-N,N-diethyldecan-1-amine
CID 150210184
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
4-(1,1-dimethoxyethyl)-1-(3-methoxypropoxy)dodecane
CID 151238395
2-[5-(1,1-diethoxyethyl)tridecyl]oxirane
CID 151153134
3-[4-(1,1-diethoxyethyl)dodecyl]-3-methyloxetane
CID 150046806
4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate
CID 150677518
4-[4-(1,1-diethoxyethyl)dodecyl]morpholine
CID 150051536
2,2-dimethoxy-3-[2-(2-methylprop-1-enoxy)ethyl]undecane
CID 150210042
11-(tributoxymethyl)nonadec-1-ene
CID 151298820
3-[tris(3-methoxypropoxy)methyl]undec-1-ene
CID 151233994
3,3-dibutoxy-4-(3-methoxypropyl)dodecane
CID 158251211

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene?
The IUPAC name of 2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene (CID 157221541) is 2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene.
What is the SMILES notation for 2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene?
The canonical SMILES for 2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene is C=CC.CCCCCCCCC(CCOC)C(C)(OCC)OCC.
What is the InChIKey of 2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene?
The InChIKey is ATAZUSJFUWYDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3.C3H6/c1-6-9-10-11-12-13-14-17(15-16-19-5)18(4,20-7-2)21-8-3;1-3-2/h17H,6-16H2,1-5H3;3H,1H2,2H3.
What are the key properties of 2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene?
2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene has a molecular weight of 344.58 g/mol, XLogP of 6.37, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-3-(2-methoxyethyl)undecane;prop-1-ene is sourced from PubChem (CID 157221541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).