2-pentoxypropan-2-yl carbamate;prop-1-ene

C12H25NO3 — CID 174974258

IUPAC2-pentoxypropan-2-yl carbamate;prop-1-ene
SMILESC=CC.CCCCCOC(C)(C)OC(N)=O
InChIInChI=1S/C9H19NO3.C3H6/c1-4-5-6-7-12-9(2,3)13-8(10)11;1-3-2/h4-7H2,1-3H3,(H2,10,11);3H,1H2,2H3
InChIKeyLSPXNCCQWMRUHY-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.22
Rot. Bonds6

About 2-pentoxypropan-2-yl carbamate;prop-1-ene

2-pentoxypropan-2-yl carbamate;prop-1-ene (PubChem CID 174974258) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-pentoxypropan-2-yl carbamate;prop-1-ene.

Molecular Properties

Compound Name2-pentoxypropan-2-yl carbamate;prop-1-ene
PubChem CID174974258
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name2-pentoxypropan-2-yl carbamate;prop-1-ene
SMILESC=CC.CCCCCOC(C)(C)OC(N)=O
InChIInChI=1S/C9H19NO3.C3H6/c1-4-5-6-7-12-9(2,3)13-8(10)11;1-3-2/h4-7H2,1-3H3,(H2,10,11);3H,1H2,2H3
InChIKeyLSPXNCCQWMRUHY-UHFFFAOYSA-N
XLogP3.22
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.22
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-pentoxypropan-2-yl carbamate
CID 174974259
2-dodecoxypropan-2-yl 2-methylprop-2-enoate
CID 139797914
2-hexoxy-2-methylbutanamide
CID 175435377
CID 163411995
CID 163411995
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
octacosyl carbamate
CID 160925840
ethane;pentyl carbamate
CID 142339635
3,3-dipentoxybutan-2-one
CID 163406006
pentyl prop-2-enoate;prop-2-enamide
CID 175210545
(6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate
CID 123442125
didodecyl 2-methyl-2-prop-1-enylpropanedioate
CID 140996079
heptyl 2-hydroxy-2-methylbut-3-enoate
CID 20521944

Frequently Asked Questions

What is the IUPAC name of 2-pentoxypropan-2-yl carbamate;prop-1-ene?
The IUPAC name of 2-pentoxypropan-2-yl carbamate;prop-1-ene (CID 174974258) is 2-pentoxypropan-2-yl carbamate;prop-1-ene.
What is the SMILES notation for 2-pentoxypropan-2-yl carbamate;prop-1-ene?
The canonical SMILES for 2-pentoxypropan-2-yl carbamate;prop-1-ene is C=CC.CCCCCOC(C)(C)OC(N)=O.
What is the InChIKey of 2-pentoxypropan-2-yl carbamate;prop-1-ene?
The InChIKey is LSPXNCCQWMRUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3.C3H6/c1-4-5-6-7-12-9(2,3)13-8(10)11;1-3-2/h4-7H2,1-3H3,(H2,10,11);3H,1H2,2H3.
What are the key properties of 2-pentoxypropan-2-yl carbamate;prop-1-ene?
2-pentoxypropan-2-yl carbamate;prop-1-ene has a molecular weight of 231.34 g/mol, XLogP of 3.22, 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;prop-1-ene is sourced from PubChem (CID 174974258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).