(4-hydroxy-4-phenylhexan-3-yl)carbamic acid

C13H19NO3 — CID 20975817

IUPAC(4-hydroxy-4-phenylhexan-3-yl)carbamic acid
SMILESCCC(NC(=O)O)C(O)(CC)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-3-11(14-12(15)16)13(17,4-2)10-8-6-5-7-9-10/h5-9,11,14,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyWPDDNFHUKWJZGT-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.33
Rot. Bonds5

About (4-hydroxy-4-phenylhexan-3-yl)carbamic acid

(4-hydroxy-4-phenylhexan-3-yl)carbamic acid (PubChem CID 20975817) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (4-hydroxy-4-phenylhexan-3-yl)carbamic acid.

Molecular Properties

Compound Name(4-hydroxy-4-phenylhexan-3-yl)carbamic acid
PubChem CID20975817
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(4-hydroxy-4-phenylhexan-3-yl)carbamic acid
SMILESCCC(NC(=O)O)C(O)(CC)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-3-11(14-12(15)16)13(17,4-2)10-8-6-5-7-9-10/h5-9,11,14,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyWPDDNFHUKWJZGT-UHFFFAOYSA-N
XLogP2.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-ethyl-3-hydroxy-3-phenylpentanoate
CID 62394588
(1-hydroxy-3-methyl-3-phenylbutan-2-yl)carbamic acid
CID 154356432
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
5-O-ethyl 1-O-methyl (2S,3S)-2-ethyl-3-hydroxy-3-phenylpentanedioate
CID 11716297
2,3-diamino-4-hydroxy-1,4-diphenylhexan-1-one;hydrochloride
CID 21451077
3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 62396805
2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid
CID 166390672
methyl 2-ethyl-3-hydroxy-5-methyl-3-phenylhexanoate
CID 62394570
(Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid
CID 102248922
3-hydroxy-3-(4-methylphenyl)-2-propylpentanoic acid
CID 83042975
3-(4-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoic acid
CID 62397630
1-(1-hydroxypropan-2-yl)-3-(2-methyl-2-phenylpentan-3-yl)urea
CID 111507058

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-phenylhexan-3-yl)carbamic acid?
The IUPAC name of (4-hydroxy-4-phenylhexan-3-yl)carbamic acid (CID 20975817) is (4-hydroxy-4-phenylhexan-3-yl)carbamic acid.
What is the SMILES notation for (4-hydroxy-4-phenylhexan-3-yl)carbamic acid?
The canonical SMILES for (4-hydroxy-4-phenylhexan-3-yl)carbamic acid is CCC(NC(=O)O)C(O)(CC)c1ccccc1.
What is the InChIKey of (4-hydroxy-4-phenylhexan-3-yl)carbamic acid?
The InChIKey is WPDDNFHUKWJZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-11(14-12(15)16)13(17,4-2)10-8-6-5-7-9-10/h5-9,11,14,17H,3-4H2,1-2H3,(H,15,16).
What are the key properties of (4-hydroxy-4-phenylhexan-3-yl)carbamic acid?
(4-hydroxy-4-phenylhexan-3-yl)carbamic acid has a molecular weight of 237.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-phenylhexan-3-yl)carbamic acid is sourced from PubChem (CID 20975817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).