(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol

C16H26O2 — CID 15778520

IUPAC(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol
SMILESCCCCCCC[C@H](O)[C@H](O)c1ccc(C)cc1
InChIInChI=1S/C16H26O2/c1-3-4-5-6-7-8-15(17)16(18)14-11-9-13(2)10-12-14/h9-12,15-18H,3-8H2,1-2H3/t15-,16+/m0/s1
InChIKeyWPROQXANACAVML-JKSUJKDBSA-N
MW250.38 g/mol
LogP3.75
Rot. Bonds8

About (1R,2S)-1-(4-methylphenyl)nonane-1,2-diol

(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol (PubChem CID 15778520) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1R,2S)-1-(4-methylphenyl)nonane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol
PubChem CID15778520
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol
SMILESCCCCCCC[C@H](O)[C@H](O)c1ccc(C)cc1
InChIInChI=1S/C16H26O2/c1-3-4-5-6-7-8-15(17)16(18)14-11-9-13(2)10-12-14/h9-12,15-18H,3-8H2,1-2H3/t15-,16+/m0/s1
InChIKeyWPROQXANACAVML-JKSUJKDBSA-N
XLogP3.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-(4-chlorophenyl)nonane-1,2-diol
CID 15778521
1-(4-methoxyphenyl)decane-1,2-diol
CID 77411526
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
(1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol
CID 139710494
1-methyl-4-undecan-6-ylbenzene
CID 54207407
1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol
CID 13312351
1-(1-bromooctyl)-4-methylbenzene
CID 63437569
1-(1-chloroheptyl)-4-methylbenzene
CID 114753474
1-methyl-4-propan-2-ylbenzene;octan-3-ol
CID 161348623
4-(1-hydroxytridecyl)phenol
CID 57120972
1-(4-methylphenyl)octan-2-ol
CID 62607878
1-[4-(4-methylphenyl)phenoxy]decan-1-ol
CID 175704689

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-methylphenyl)nonane-1,2-diol?
The IUPAC name of (1R,2S)-1-(4-methylphenyl)nonane-1,2-diol (CID 15778520) is (1R,2S)-1-(4-methylphenyl)nonane-1,2-diol.
What is the SMILES notation for (1R,2S)-1-(4-methylphenyl)nonane-1,2-diol?
The canonical SMILES for (1R,2S)-1-(4-methylphenyl)nonane-1,2-diol is CCCCCCC[C@H](O)[C@H](O)c1ccc(C)cc1.
What is the InChIKey of (1R,2S)-1-(4-methylphenyl)nonane-1,2-diol?
The InChIKey is WPROQXANACAVML-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-4-5-6-7-8-15(17)16(18)14-11-9-13(2)10-12-14/h9-12,15-18H,3-8H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1R,2S)-1-(4-methylphenyl)nonane-1,2-diol?
(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol has a molecular weight of 250.38 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-methylphenyl)nonane-1,2-diol is sourced from PubChem (CID 15778520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).