tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine

C27H52N2O6 — CID 144780149

IUPACtert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine
SMILESC#CCOCC(COCC#C)NC.C=COCC.CC.CC(C)(C)OC=O.CNCCCCC=O
InChIInChI=1S/C10H15NO2.C6H13NO.C5H10O2.C4H8O.C2H6/c1-4-6-12-8-10(11-3)9-13-7-5-2;1-7-5-3-2-4-6-8;1-5(2,3)7-4-6;1-3-5-4-2;1-2/h1-2,10-11H,6-9H2,3H3;6-7H,2-5H2,1H3;4H,1-3H3;3H,1,4H2,2H3;1-2H3
InChIKeySHIUACDSMHJJLT-UHFFFAOYSA-N
MW500.72 g/mol
LogP3.60
Rot. Bonds15

About tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine

tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine (PubChem CID 144780149) has the molecular formula C27H52N2O6 and a molecular weight of 500.72 g/mol. Its IUPAC name is tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine.

Molecular Properties

Compound Nametert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine
PubChem CID144780149
Molecular FormulaC27H52N2O6
Molecular Weight500.72 g/mol
Exact Mass500.38
IUPAC Nametert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine
SMILESC#CCOCC(COCC#C)NC.C=COCC.CC.CC(C)(C)OC=O.CNCCCCC=O
InChIInChI=1S/C10H15NO2.C6H13NO.C5H10O2.C4H8O.C2H6/c1-4-6-12-8-10(11-3)9-13-7-5-2;1-7-5-3-2-4-6-8;1-5(2,3)7-4-6;1-3-5-4-2;1-2/h1-2,10-11H,6-9H2,3H3;6-7H,2-5H2,1H3;4H,1-3H3;3H,1,4H2,2H3;1-2H3
InChIKeySHIUACDSMHJJLT-UHFFFAOYSA-N
XLogP3.60
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.72
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine with MolForge

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Related Compounds

tert-butyl formate;ethane;N-methylpentan-1-amine
CID 142042302
ethane;8-(methylamino)octanal
CID 164864481
ethane;9-(methylamino)nonanal
CID 164864319
20-(methylamino)icosanal
CID 177224793
tert-butyl formate;ethane;2-methoxy-N-methylethanamine
CID 144580740
4-(methylamino)butanal;N-methylbutan-1-amine
CID 143130066
hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal)
CID 142467694
ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal
CID 168958962
N-methyl-1-[4-(methylamino)butoxy]pentan-2-amine
CID 88915245
N-methyl-1-[(2-methylpropan-2-yl)oxy]hept-6-yn-2-amine
CID 105179503
tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate
CID 144693368
N-(2-prop-2-ynoxyethyl)formamide
CID 164574606

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine?
The IUPAC name of tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine (CID 144780149) is tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine.
What is the SMILES notation for tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine?
The canonical SMILES for tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine is C#CCOCC(COCC#C)NC.C=COCC.CC.CC(C)(C)OC=O.CNCCCCC=O.
What is the InChIKey of tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine?
The InChIKey is SHIUACDSMHJJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.C6H13NO.C5H10O2.C4H8O.C2H6/c1-4-6-12-8-10(11-3)9-13-7-5-2;1-7-5-3-2-4-6-8;1-5(2,3)7-4-6;1-3-5-4-2;1-2/h1-2,10-11H,6-9H2,3H3;6-7H,2-5H2,1H3;4H,1-3H3;3H,1,4H2,2H3;1-2H3.
What are the key properties of tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine?
tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine has a molecular weight of 500.72 g/mol, XLogP of 3.60, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;ethane;ethenoxyethane;5-(methylamino)pentanal;N-methyl-1,3-bis(prop-2-ynoxy)propan-2-amine is sourced from PubChem (CID 144780149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).