(1S)-1-(4-methoxyphenyl)pentane-1,5-diol

C12H18O3 — CID 92859928

IUPAC(1S)-1-(4-methoxyphenyl)pentane-1,5-diol
SMILESCOc1ccc([C@@H](O)CCCCO)cc1
InChIInChI=1S/C12H18O3/c1-15-11-7-5-10(6-8-11)12(14)4-2-3-9-13/h5-8,12-14H,2-4,9H2,1H3/t12-/m0/s1
InChIKeyHCMQBEAFBDZDFZ-LBPRGKRZSA-N
MW210.27 g/mol
LogP1.89
Rot. Bonds6

About (1S)-1-(4-methoxyphenyl)pentane-1,5-diol

(1S)-1-(4-methoxyphenyl)pentane-1,5-diol (PubChem CID 92859928) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S)-1-(4-methoxyphenyl)pentane-1,5-diol.

Molecular Properties

Compound Name(1S)-1-(4-methoxyphenyl)pentane-1,5-diol
PubChem CID92859928
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S)-1-(4-methoxyphenyl)pentane-1,5-diol
SMILESCOc1ccc([C@@H](O)CCCCO)cc1
InChIInChI=1S/C12H18O3/c1-15-11-7-5-10(6-8-11)12(14)4-2-3-9-13/h5-8,12-14H,2-4,9H2,1H3/t12-/m0/s1
InChIKeyHCMQBEAFBDZDFZ-LBPRGKRZSA-N
XLogP1.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
1-(4-methoxyphenyl)-4-methylpentan-1-ol
CID 61101415
(5S)-5-(4-methoxyphenoxy)hexan-1-ol
CID 11436040
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol
CID 121237727
1-(4-methoxyphenyl)-3-propan-2-yloxypropan-1-ol
CID 115001584
1-(4-methoxyphenyl)-4-methylpent-4-en-1-ol
CID 114473769
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
4-methoxy-1-(4-methoxyphenyl)-4-methylpentan-1-ol
CID 103028229

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methoxyphenyl)pentane-1,5-diol?
The IUPAC name of (1S)-1-(4-methoxyphenyl)pentane-1,5-diol (CID 92859928) is (1S)-1-(4-methoxyphenyl)pentane-1,5-diol.
What is the SMILES notation for (1S)-1-(4-methoxyphenyl)pentane-1,5-diol?
The canonical SMILES for (1S)-1-(4-methoxyphenyl)pentane-1,5-diol is COc1ccc([C@@H](O)CCCCO)cc1.
What is the InChIKey of (1S)-1-(4-methoxyphenyl)pentane-1,5-diol?
The InChIKey is HCMQBEAFBDZDFZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18O3/c1-15-11-7-5-10(6-8-11)12(14)4-2-3-9-13/h5-8,12-14H,2-4,9H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(4-methoxyphenyl)pentane-1,5-diol?
(1S)-1-(4-methoxyphenyl)pentane-1,5-diol has a molecular weight of 210.27 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxyphenyl)pentane-1,5-diol is sourced from PubChem (CID 92859928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).