1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate

C12H25NO6 — CID 140503778

IUPAC1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate
SMILESCCOC(CCCNC(=O)OC(CO)CO)OCC
InChIInChI=1S/C12H25NO6/c1-3-17-11(18-4-2)6-5-7-13-12(16)19-10(8-14)9-15/h10-11,14-15H,3-9H2,1-2H3,(H,13,16)
InChIKeyHRLYQNZRGVHDBM-UHFFFAOYSA-N
MW279.33 g/mol
LogP0.25
Rot. Bonds11

About 1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate

1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate (PubChem CID 140503778) has the molecular formula C12H25NO6 and a molecular weight of 279.33 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate
PubChem CID140503778
Molecular FormulaC12H25NO6
Molecular Weight279.33 g/mol
Exact Mass279.17
IUPAC Name1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate
SMILESCCOC(CCCNC(=O)OC(CO)CO)OCC
InChIInChI=1S/C12H25NO6/c1-3-17-11(18-4-2)6-5-7-13-12(16)19-10(8-14)9-15/h10-11,14-15H,3-9H2,1-2H3,(H,13,16)
InChIKeyHRLYQNZRGVHDBM-UHFFFAOYSA-N
XLogP0.25
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

tert-butyl N-(4,4-diethoxybutyl)carbamate
CID 11196290
N-(4,4-diethoxybutyl)-2-hydroxyacetamide
CID 89285758
1-(4,4-diethoxybutyl)-3-ethylurea
CID 10988136
N-(4,4-diethoxybutyl)-4-methylpent-3-enamide
CID 11054326
3,3-diethoxypropylcarbamic acid
CID 21075732
carbonic acid;2-ethoxypropane-1,3-diol
CID 175422223
ethyl 2-(4,4-diethoxybutylamino)acetate
CID 119084301
propan-2-yl N-(3-ethoxypropyl)carbamate
CID 116653800
[2-(butylcarbamoyloxy)-3-ethoxypropyl] N-butylcarbamate
CID 59499826
ethyl N-(4,4-dihydroxybutyl)carbamate
CID 87555159
propan-2-yl N-(5-methylheptyl)carbamate
CID 129015381
hexan-3-yl N-(6-aminohexyl)carbamate
CID 89385882

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate?
The IUPAC name of 1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate (CID 140503778) is 1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate is CCOC(CCCNC(=O)OC(CO)CO)OCC.
What is the InChIKey of 1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate?
The InChIKey is HRLYQNZRGVHDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO6/c1-3-17-11(18-4-2)6-5-7-13-12(16)19-10(8-14)9-15/h10-11,14-15H,3-9H2,1-2H3,(H,13,16).
What are the key properties of 1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate?
1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate has a molecular weight of 279.33 g/mol, XLogP of 0.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate is sourced from PubChem (CID 140503778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).