1-(4-propan-2-ylphenyl)pentane-2,3-diol

C14H22O2 — CID 103454563

IUPAC1-(4-propan-2-ylphenyl)pentane-2,3-diol
SMILESCCC(O)C(O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C14H22O2/c1-4-13(15)14(16)9-11-5-7-12(8-6-11)10(2)3/h5-8,10,13-16H,4,9H2,1-3H3
InChIKeyPKBCKCWIDVVXCO-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.48
Rot. Bonds5

About 1-(4-propan-2-ylphenyl)pentane-2,3-diol

1-(4-propan-2-ylphenyl)pentane-2,3-diol (PubChem CID 103454563) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)pentane-2,3-diol.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)pentane-2,3-diol
PubChem CID103454563
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(4-propan-2-ylphenyl)pentane-2,3-diol
SMILESCCC(O)C(O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C14H22O2/c1-4-13(15)14(16)9-11-5-7-12(8-6-11)10(2)3/h5-8,10,13-16H,4,9H2,1-3H3
InChIKeyPKBCKCWIDVVXCO-UHFFFAOYSA-N
XLogP2.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione
CID 54178101
1-(4-aminophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 106695441
3-ethoxy-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-2-ol
CID 116713429
(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride
CID 171162399
2-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)ethanol
CID 60797871
1-(2-bromopropyl)-4-propan-2-ylbenzene
CID 82254877
1-methyl-4-[2-(4-propan-2-ylphenyl)butyl]benzene
CID 91475154
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990
1-(dimethylamino)-3-(4-propan-2-ylphenyl)propan-2-ol
CID 79086807
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
2-ethyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 61082952

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)pentane-2,3-diol?
The IUPAC name of 1-(4-propan-2-ylphenyl)pentane-2,3-diol (CID 103454563) is 1-(4-propan-2-ylphenyl)pentane-2,3-diol.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)pentane-2,3-diol?
The canonical SMILES for 1-(4-propan-2-ylphenyl)pentane-2,3-diol is CCC(O)C(O)Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)pentane-2,3-diol?
The InChIKey is PKBCKCWIDVVXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-13(15)14(16)9-11-5-7-12(8-6-11)10(2)3/h5-8,10,13-16H,4,9H2,1-3H3.
What are the key properties of 1-(4-propan-2-ylphenyl)pentane-2,3-diol?
1-(4-propan-2-ylphenyl)pentane-2,3-diol has a molecular weight of 222.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)pentane-2,3-diol is sourced from PubChem (CID 103454563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).