[(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid

C11H21NO2 — CID 87599937

IUPAC[(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid
SMILESC=C[C@@](NC(=O)O)(C(C)C)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-7-11(8(2)3,10(4,5)6)12-9(13)14/h7-8,12H,1H2,2-6H3,(H,13,14)/t11-/m1/s1
InChIKeyYIAKENDWVQBMFS-LLVKDONJSA-N
MW199.29 g/mol
LogP2.88
Rot. Bonds3

About [(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid

[(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid (PubChem CID 87599937) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid
PubChem CID87599937
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name[(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid
SMILESC=C[C@@](NC(=O)O)(C(C)C)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-7-11(8(2)3,10(4,5)6)12-9(13)14/h7-8,12H,1H2,2-6H3,(H,13,14)/t11-/m1/s1
InChIKeyYIAKENDWVQBMFS-LLVKDONJSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid?
The IUPAC name of [(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid (CID 87599937) is [(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid?
The canonical SMILES for [(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid is C=C[C@@](NC(=O)O)(C(C)C)C(C)(C)C.
What is the InChIKey of [(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid?
The InChIKey is YIAKENDWVQBMFS-LLVKDONJSA-N. The full InChI is InChI=1S/C11H21NO2/c1-7-11(8(2)3,10(4,5)6)12-9(13)14/h7-8,12H,1H2,2-6H3,(H,13,14)/t11-/m1/s1.
What are the key properties of [(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid?
[(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid has a molecular weight of 199.29 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid is sourced from PubChem (CID 87599937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).