[(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid

C18H35NO3 — CID 151625474

IUPAC[(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid
SMILESCCCCC(CCCC)=C(CCCC)C[C@@H](CO)NC(=O)O
InChIInChI=1S/C18H35NO3/c1-4-7-10-15(11-8-5-2)16(12-9-6-3)13-17(14-20)19-18(21)22/h17,19-20H,4-14H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyQPKFEYVOUQVGEK-KRWDZBQOSA-N
MW313.48 g/mol
LogP4.87
Rot. Bonds13

About [(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid

[(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid (PubChem CID 151625474) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is [(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid
PubChem CID151625474
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name[(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid
SMILESCCCCC(CCCC)=C(CCCC)C[C@@H](CO)NC(=O)O
InChIInChI=1S/C18H35NO3/c1-4-7-10-15(11-8-5-2)16(12-9-6-3)13-17(14-20)19-18(21)22/h17,19-20H,4-14H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyQPKFEYVOUQVGEK-KRWDZBQOSA-N
XLogP4.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tetracosan-7-ylcarbamic acid
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[(2S)-1-hydroxy-3-methylsulfanylpropan-2-yl]carbamic acid
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[(4S)-1-hydroxyheptan-4-yl]carbamic acid
CID 87839547
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
(2S)-2-amino-N-(1-hydroxybutan-2-yl)hexanamide
CID 107143870
N-(1,3-dihydroxypropan-2-yl)-2-methylhexanamide
CID 154697432
N-[(2S)-1-hydroxybutan-2-yl]hexanamide
CID 104981701
2-hydroxy-3-propylhept-2-enoic acid
CID 173086337
[(2R)-1-(carboxyamino)-3-hydroxypropan-2-yl]carbamic acid
CID 129243469
[(2R)-5-(dimethylamino)-1-hydroxy-5-oxopentan-2-yl]carbamic acid
CID 87852629

Frequently Asked Questions

What is the IUPAC name of [(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid?
The IUPAC name of [(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid (CID 151625474) is [(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid is CCCCC(CCCC)=C(CCCC)C[C@@H](CO)NC(=O)O.
What is the InChIKey of [(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid?
The InChIKey is QPKFEYVOUQVGEK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H35NO3/c1-4-7-10-15(11-8-5-2)16(12-9-6-3)13-17(14-20)19-18(21)22/h17,19-20H,4-14H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of [(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid?
[(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid has a molecular weight of 313.48 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,5-dibutyl-1-hydroxynon-4-en-2-yl]carbamic acid is sourced from PubChem (CID 151625474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).