(5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid

C10H17NO5 — CID 90831307

IUPAC(5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid
SMILESCC(C)OC(=O)C(C)C(CCO)=NC(=O)O
InChIInChI=1S/C10H17NO5/c1-6(2)16-9(13)7(3)8(4-5-12)11-10(14)15/h6-7,12H,4-5H2,1-3H3,(H,14,15)
InChIKeyPCDLLKYTOXJFRC-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.08
Rot. Bonds5

About (5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid

(5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid (PubChem CID 90831307) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid.

Molecular Properties

Compound Name(5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid
PubChem CID90831307
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid
SMILESCC(C)OC(=O)C(C)C(CCO)=NC(=O)O
InChIInChI=1S/C10H17NO5/c1-6(2)16-9(13)7(3)8(4-5-12)11-10(14)15/h6-7,12H,4-5H2,1-3H3,(H,14,15)
InChIKeyPCDLLKYTOXJFRC-UHFFFAOYSA-N
XLogP1.08
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-Butan-2-yloxy-3-methylimino-5-oxopentanoic acid
CID 88783250
3-Butoxycarbonylimino-2-methylpentanoic acid
CID 123360547
Methyl 5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate
CID 163534860
Tert-butyl 5-hydroxy-2-imino-4-methylpentanoate
CID 174410200
tert-butyl (4S)-5-hydroxy-2-imino-4-methylpentanoate
CID 174488648
tert-butyl (4R)-5-hydroxy-2-imino-4-methylpentanoate
CID 174738550

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid?
The IUPAC name of (5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid (CID 90831307) is (5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid.
What is the SMILES notation for (5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid?
The canonical SMILES for (5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid is CC(C)OC(=O)C(C)C(CCO)=NC(=O)O.
What is the InChIKey of (5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid?
The InChIKey is PCDLLKYTOXJFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-6(2)16-9(13)7(3)8(4-5-12)11-10(14)15/h6-7,12H,4-5H2,1-3H3,(H,14,15).
What are the key properties of (5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid?
(5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid has a molecular weight of 231.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid is sourced from PubChem (CID 90831307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).