3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid

C21H33NO2 — CID 146442226

IUPAC3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid
SMILESCCC[C@@H](c1ccccc1)N(CCC(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C21H33NO2/c1-5-10-20(19-13-7-6-8-14-19)22(21(23)24)16-15-18(4)12-9-11-17(2)3/h6-8,11,13-14,18,20H,5,9-10,12,15-16H2,1-4H3,(H,23,24)/t18?,20-/m0/s1
InChIKeyPBIVMZSFKFLPSW-IJHRGXPZSA-N
MW331.50 g/mol
LogP6.28
Rot. Bonds10

About 3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid

3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid (PubChem CID 146442226) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid
PubChem CID146442226
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid
SMILESCCC[C@@H](c1ccccc1)N(CCC(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C21H33NO2/c1-5-10-20(19-13-7-6-8-14-19)22(21(23)24)16-15-18(4)12-9-11-17(2)3/h6-8,11,13-14,18,20H,5,9-10,12,15-16H2,1-4H3,(H,23,24)/t18?,20-/m0/s1
InChIKeyPBIVMZSFKFLPSW-IJHRGXPZSA-N
XLogP6.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl(propyl)carbamic acid
CID 57360234
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
N-(3-methylbut-2-enyl)-N-[(1S)-1-phenylethyl]propanamide
CID 135041080
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
phenyl 3,7-dimethyloct-6-enoate
CID 142994428
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
aniline;3,7-dimethyloct-6-enyl formate
CID 174848880
methyl (2R)-2-[[(3R)-3,7-dimethyloct-6-enoyl]amino]-2-phenylacetate
CID 10781755
3-[ethyl(1-phenylbutyl)amino]butanoic acid
CID 65061148
4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058820
(3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one
CID 162691827
(3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane
CID 10810087

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid?
The IUPAC name of 3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid (CID 146442226) is 3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid.
What is the SMILES notation for 3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid?
The canonical SMILES for 3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid is CCC[C@@H](c1ccccc1)N(CCC(C)CCC=C(C)C)C(=O)O.
What is the InChIKey of 3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid?
The InChIKey is PBIVMZSFKFLPSW-IJHRGXPZSA-N. The full InChI is InChI=1S/C21H33NO2/c1-5-10-20(19-13-7-6-8-14-19)22(21(23)24)16-15-18(4)12-9-11-17(2)3/h6-8,11,13-14,18,20H,5,9-10,12,15-16H2,1-4H3,(H,23,24)/t18?,20-/m0/s1.
What are the key properties of 3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid?
3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid has a molecular weight of 331.50 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid is sourced from PubChem (CID 146442226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).