[(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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Related Compounds

2-methylbut-3-en-2-ylcarbamic acid
CID 90034682
2-formamido-2,3-dimethylbutanoic acid
CID 63688185
N-(2,3-dimethylpent-4-en-2-yl)acetamide
CID 143357201
2,3,3-trimethylpent-4-enoic acid
CID 549584
[(3S)-3-formyl-2,2,5-trimethylhexan-3-yl]carbamic acid
CID 87725612
bis(prop-2-enoic acid);3,3,4-trimethyl-2-methylidenepentanoic acid
CID 174911104
2-ethenyl-2-methylbut-3-enoic acid
CID 54134435
3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid
CID 87161068
2,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 115910220
tert-butyl N-[(2R)-3-oxopent-4-en-2-yl]carbamate
CID 14541319
(Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid
CID 88544450
3,4-difluoro-3-methylpent-1-ene
CID 123355021

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).