[(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid

C11H21NO3 — CID 87725612

IUPAC[(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid
SMILESCC(C)C[C@](C=O)(NC(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO3/c1-8(2)6-11(7-13,10(3,4)5)12-9(14)15/h7-8,12H,6H2,1-5H3,(H,14,15)/t11-/m1/s1
InChIKeyCTALSGGWVXKXJH-LLVKDONJSA-N
MW215.29 g/mol
LogP2.28
Rot. Bonds4

About [(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid

[(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid (PubChem CID 87725612) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is [(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid
PubChem CID87725612
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name[(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid
SMILESCC(C)C[C@](C=O)(NC(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO3/c1-8(2)6-11(7-13,10(3,4)5)12-9(14)15/h7-8,12H,6H2,1-5H3,(H,14,15)/t11-/m1/s1
InChIKeyCTALSGGWVXKXJH-LLVKDONJSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-ditert-butyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610937
tert-butyl N-(2,4-dimethyl-1-oxopentan-2-yl)carbamate
CID 84726178
2-hydroxy-4-methyl-2-(2-methylpropyl)pentanal
CID 10487411
2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial
CID 169225610
(2R)-2-acetamido-2,4-dimethylpentanoic acid
CID 22858890
2,4-dimethyl-2-(prop-2-enylamino)pentanoic acid
CID 61341230
[(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid
CID 87599937
(3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one
CID 161166707
(2-hydrazinyl-1-oxopropan-2-yl)carbamic acid
CID 90220114
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
2-[(2-hydroxy-2,4-dimethylpentyl)amino]acetic acid
CID 66178823
2-(4-methyl-2-nitropentan-2-yl)propanedioic acid
CID 140808109

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid?
The IUPAC name of [(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid (CID 87725612) is [(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid?
The canonical SMILES for [(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid is CC(C)C[C@](C=O)(NC(=O)O)C(C)(C)C.
What is the InChIKey of [(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid?
The InChIKey is CTALSGGWVXKXJH-LLVKDONJSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8(2)6-11(7-13,10(3,4)5)12-9(14)15/h7-8,12H,6H2,1-5H3,(H,14,15)/t11-/m1/s1.
What are the key properties of [(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid?
[(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid has a molecular weight of 215.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid is sourced from PubChem (CID 87725612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).