tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol

C23H45NO8 — CID 145114962

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol
SMILESCC(C)(C)OC(=O)NC(=O)OC(C)(C)C.CC1CC(O)CCCCCC(=O)O1.CCCO
InChIInChI=1S/C10H19NO4.C10H18O3.C3H8O/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6;1-8-7-9(11)5-3-2-4-6-10(12)13-8;1-2-3-4/h1-6H3,(H,11,12,13);8-9,11H,2-7H2,1H3;4H,2-3H2,1H3
InChIKeyWCXJJRNDEBAXHW-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.47
Rot. Bonds1

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol (PubChem CID 145114962) has the molecular formula C23H45NO8 and a molecular weight of 463.61 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol
PubChem CID145114962
Molecular FormulaC23H45NO8
Molecular Weight463.61 g/mol
Exact Mass463.31
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol
SMILESCC(C)(C)OC(=O)NC(=O)OC(C)(C)C.CC1CC(O)CCCCCC(=O)O1.CCCO
InChIInChI=1S/C10H19NO4.C10H18O3.C3H8O/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6;1-8-7-9(11)5-3-2-4-6-10(12)13-8;1-2-3-4/h1-6H3,(H,11,12,13);8-9,11H,2-7H2,1H3;4H,2-3H2,1H3
InChIKeyWCXJJRNDEBAXHW-UHFFFAOYSA-N
XLogP4.47
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol
CID 145114982
cis-(10S,12R)-10-hydroxy-12-methyl-oxacyclododecane-2,5-dione
CID 24951303
(14R)-14-methyl-oxacyclotetradecan-2-one
CID 11009676
10-methyl-8-propoxyoxecan-2-one;phenol
CID 145114995
6-methyloxan-2-one
CID 160564586
tert-butyl N-[1-(propylideneamino)ethenyl]carbamate
CID 174088644
tert-butyl N-[2-(diethylamino)-4-hydroxycyclohexyl]carbamate
CID 165497934
tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995857
tert-butyl N-(cyclopentylidenemethyl)carbamate
CID 123797596
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate
CID 20736048
tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate
CID 175802366

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol (CID 145114962) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol is CC(C)(C)OC(=O)NC(=O)OC(C)(C)C.CC1CC(O)CCCCCC(=O)O1.CCCO.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol?
The InChIKey is WCXJJRNDEBAXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4.C10H18O3.C3H8O/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6;1-8-7-9(11)5-3-2-4-6-10(12)13-8;1-2-3-4/h1-6H3,(H,11,12,13);8-9,11H,2-7H2,1H3;4H,2-3H2,1H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol has a molecular weight of 463.61 g/mol, XLogP of 4.47, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol is sourced from PubChem (CID 145114962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).