ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide

C19H37NO3 — CID 143768089

IUPACethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide
SMILESC#CCNC(=O)CCCCCC(C)OCCC(C)(C)OC.CC
InChIInChI=1S/C17H31NO3.C2H6/c1-6-13-18-16(19)11-9-7-8-10-15(2)21-14-12-17(3,4)20-5;1-2/h1,15H,7-14H2,2-5H3,(H,18,19);1-2H3
InChIKeyTYTMAXCJFVOFGX-UHFFFAOYSA-N
MW327.51 g/mol
LogP3.93
Rot. Bonds12

About ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide

ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide (PubChem CID 143768089) has the molecular formula C19H37NO3 and a molecular weight of 327.51 g/mol. Its IUPAC name is ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide.

Molecular Properties

Compound Nameethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide
PubChem CID143768089
Molecular FormulaC19H37NO3
Molecular Weight327.51 g/mol
Exact Mass327.28
IUPAC Nameethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide
SMILESC#CCNC(=O)CCCCCC(C)OCCC(C)(C)OC.CC
InChIInChI=1S/C17H31NO3.C2H6/c1-6-13-18-16(19)11-9-7-8-10-15(2)21-14-12-17(3,4)20-5;1-2/h1,15H,7-14H2,2-5H3,(H,18,19);1-2H3
InChIKeyTYTMAXCJFVOFGX-UHFFFAOYSA-N
XLogP3.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxy-3-methylbutoxy)pentan-1-amine
CID 106667811
N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide
CID 145405657
N,N'-bis(prop-2-ynyl)icos-10-enediamide;ethane
CID 143956023
N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide
CID 170374124
tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate
CID 131750260
N-prop-2-ynyl-11-sulfanylundecanamide
CID 102527200
N,N'-bis(prop-2-ynyl)octadec-9-enediamide
CID 90949780
3-[2-methyl-4-(4-propan-2-yloxybutan-2-yloxy)butan-2-yl]oxy-N-(2-methylpropyl)propanamide
CID 176948813
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(prop-2-ynylamino)pentanoate
CID 102364781
6-oxo-6-(prop-2-ynylamino)hexanoic acid
CID 43529221
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid
CID 122427742

Frequently Asked Questions

What is the IUPAC name of ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide?
The IUPAC name of ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide (CID 143768089) is ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide.
What is the SMILES notation for ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide?
The canonical SMILES for ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide is C#CCNC(=O)CCCCCC(C)OCCC(C)(C)OC.CC.
What is the InChIKey of ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide?
The InChIKey is TYTMAXCJFVOFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3.C2H6/c1-6-13-18-16(19)11-9-7-8-10-15(2)21-14-12-17(3,4)20-5;1-2/h1,15H,7-14H2,2-5H3,(H,18,19);1-2H3.
What are the key properties of ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide?
ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide has a molecular weight of 327.51 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide is sourced from PubChem (CID 143768089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).