ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol

C43H103NO6 — CID 142448950

IUPACethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol
SMILESCC.CC.CC.CC.CC.CC.CC.CCCCCCCCCCCCCCOCC(O)COC(=O)NCCC(C)C.COC(C)(C)CCO
InChIInChI=1S/C23H47NO4.C6H14O2.7C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-27-19-22(25)20-28-23(26)24-17-16-21(2)3;1-6(2,8-3)4-5-7;7*1-2/h21-22,25H,4-20H2,1-3H3,(H,24,26);7H,4-5H2,1-3H3;7*1-2H3
InChIKeyPPRKWAYTEBNPMQ-UHFFFAOYSA-N
MW730.30 g/mol
LogP13.81
Rot. Bonds23

About ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol

ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol (PubChem CID 142448950) has the molecular formula C43H103NO6 and a molecular weight of 730.30 g/mol. Its IUPAC name is ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol.

Molecular Properties

Compound Nameethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol
PubChem CID142448950
Molecular FormulaC43H103NO6
Molecular Weight730.30 g/mol
Exact Mass729.78
IUPAC Nameethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol
SMILESCC.CC.CC.CC.CC.CC.CC.CCCCCCCCCCCCCCOCC(O)COC(=O)NCCC(C)C.COC(C)(C)CCO
InChIInChI=1S/C23H47NO4.C6H14O2.7C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-27-19-22(25)20-28-23(26)24-17-16-21(2)3;1-6(2,8-3)4-5-7;7*1-2/h21-22,25H,4-20H2,1-3H3,(H,24,26);7H,4-5H2,1-3H3;7*1-2H3
InChIKeyPPRKWAYTEBNPMQ-UHFFFAOYSA-N
XLogP13.81
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.30
LogP ≤ 513.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-di(tetradecoxy)propyl] N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate
CID 135258108
2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate
CID 134276588
N,3-dimethylbutan-1-amine;ethane;3-methoxy-3-methylbutan-1-ol
CID 176553145
[(2R)-2,3-di(tetradecoxy)propyl] N-(3-ethoxy-3-methylbutyl)carbamate
CID 167077141
[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
CID 90248241
2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate
CID 130218296
N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide
CID 143880295
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
3-[(2-hydroxy-3-octoxypropyl)amino]-3-methylbutanamide
CID 104580494
3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate
CID 88586333
3,3-dimethyldecan-2-yl N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]carbamate
CID 166970083
[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate
CID 21128467

Frequently Asked Questions

What is the IUPAC name of ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol?
The IUPAC name of ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol (CID 142448950) is ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol.
What is the SMILES notation for ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol?
The canonical SMILES for ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol is CC.CC.CC.CC.CC.CC.CC.CCCCCCCCCCCCCCOCC(O)COC(=O)NCCC(C)C.COC(C)(C)CCO.
What is the InChIKey of ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol?
The InChIKey is PPRKWAYTEBNPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO4.C6H14O2.7C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-27-19-22(25)20-28-23(26)24-17-16-21(2)3;1-6(2,8-3)4-5-7;7*1-2/h21-22,25H,4-20H2,1-3H3,(H,24,26);7H,4-5H2,1-3H3;7*1-2H3.
What are the key properties of ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol?
ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol has a molecular weight of 730.30 g/mol, XLogP of 13.81, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol is sourced from PubChem (CID 142448950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).