2-pentoxypropan-2-yl carbamate

C9H19NO3 — CID 174974259

IUPAC2-pentoxypropan-2-yl carbamate
SMILESCCCCCOC(C)(C)OC(N)=O
InChIInChI=1S/C9H19NO3/c1-4-5-6-7-12-9(2,3)13-8(10)11/h4-7H2,1-3H3,(H2,10,11)
InChIKeyBMGKKGZZHJMYHL-UHFFFAOYSA-N
MW189.25 g/mol
LogP2.02
Rot. Bonds6

About 2-pentoxypropan-2-yl carbamate

2-pentoxypropan-2-yl carbamate (PubChem CID 174974259) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 2-pentoxypropan-2-yl carbamate.

Molecular Properties

Compound Name2-pentoxypropan-2-yl carbamate
PubChem CID174974259
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name2-pentoxypropan-2-yl carbamate
SMILESCCCCCOC(C)(C)OC(N)=O
InChIInChI=1S/C9H19NO3/c1-4-5-6-7-12-9(2,3)13-8(10)11/h4-7H2,1-3H3,(H2,10,11)
InChIKeyBMGKKGZZHJMYHL-UHFFFAOYSA-N
XLogP2.02
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-pentoxypropan-2-yl carbamate;prop-1-ene
CID 174974258
2-dodecoxypropan-2-yl 2-methylprop-2-enoate
CID 139797914
2-hexoxy-2-methylbutanamide
CID 175435377
ethane;pentyl carbamate
CID 142339635
octacosyl carbamate
CID 160925840
3,3-dipentoxybutan-2-one
CID 163406006
(6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate
CID 123442125
CID 163411995
CID 163411995
2-hexoxy-2-methylpropanoic acid
CID 114989010
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
2,2-didecoxypropanoic acid
CID 101272673

Frequently Asked Questions

What is the IUPAC name of 2-pentoxypropan-2-yl carbamate?
The IUPAC name of 2-pentoxypropan-2-yl carbamate (CID 174974259) is 2-pentoxypropan-2-yl carbamate.
What is the SMILES notation for 2-pentoxypropan-2-yl carbamate?
The canonical SMILES for 2-pentoxypropan-2-yl carbamate is CCCCCOC(C)(C)OC(N)=O.
What is the InChIKey of 2-pentoxypropan-2-yl carbamate?
The InChIKey is BMGKKGZZHJMYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-4-5-6-7-12-9(2,3)13-8(10)11/h4-7H2,1-3H3,(H2,10,11).
What are the key properties of 2-pentoxypropan-2-yl carbamate?
2-pentoxypropan-2-yl carbamate has a molecular weight of 189.25 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxypropan-2-yl carbamate is sourced from PubChem (CID 174974259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).