methyl acetate;6-(4-methylphenoxy)hexan-1-ol

C16H26O4 — CID 144725610

IUPACmethyl acetate;6-(4-methylphenoxy)hexan-1-ol
SMILESCOC(C)=O.Cc1ccc(OCCCCCCO)cc1
InChIInChI=1S/C13H20O2.C3H6O2/c1-12-6-8-13(9-7-12)15-11-5-3-2-4-10-14;1-3(4)5-2/h6-9,14H,2-5,10-11H2,1H3;1-2H3
InChIKeyNKCMQMWEOGJBBO-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.11
Rot. Bonds7

About methyl acetate;6-(4-methylphenoxy)hexan-1-ol

methyl acetate;6-(4-methylphenoxy)hexan-1-ol (PubChem CID 144725610) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl acetate;6-(4-methylphenoxy)hexan-1-ol.

Molecular Properties

Compound Namemethyl acetate;6-(4-methylphenoxy)hexan-1-ol
PubChem CID144725610
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl acetate;6-(4-methylphenoxy)hexan-1-ol
SMILESCOC(C)=O.Cc1ccc(OCCCCCCO)cc1
InChIInChI=1S/C13H20O2.C3H6O2/c1-12-6-8-13(9-7-12)15-11-5-3-2-4-10-14;1-3(4)5-2/h6-9,14H,2-5,10-11H2,1H3;1-2H3
InChIKeyNKCMQMWEOGJBBO-UHFFFAOYSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-(4-methylphenoxy)undecan-1-ol
CID 67541960
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
N-(4-hydroxybutyl)-4-(4-methylphenoxy)butanamide
CID 106843542
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate
CID 168969969
N-(5-hydroxypentyl)-N-methyl-4-(4-methylphenoxy)butanamide
CID 107202307
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
5-(4-propoxyphenoxy)pentan-1-ol
CID 62227500
9-(4-ethoxyphenoxy)nonan-1-ol
CID 138493488
6-[4-[4-[6-(ethylaminooxy)hexoxy]phenyl]phenoxy]hexan-1-ol
CID 145339754

Frequently Asked Questions

What is the IUPAC name of methyl acetate;6-(4-methylphenoxy)hexan-1-ol?
The IUPAC name of methyl acetate;6-(4-methylphenoxy)hexan-1-ol (CID 144725610) is methyl acetate;6-(4-methylphenoxy)hexan-1-ol.
What is the SMILES notation for methyl acetate;6-(4-methylphenoxy)hexan-1-ol?
The canonical SMILES for methyl acetate;6-(4-methylphenoxy)hexan-1-ol is COC(C)=O.Cc1ccc(OCCCCCCO)cc1.
What is the InChIKey of methyl acetate;6-(4-methylphenoxy)hexan-1-ol?
The InChIKey is NKCMQMWEOGJBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2.C3H6O2/c1-12-6-8-13(9-7-12)15-11-5-3-2-4-10-14;1-3(4)5-2/h6-9,14H,2-5,10-11H2,1H3;1-2H3.
What are the key properties of methyl acetate;6-(4-methylphenoxy)hexan-1-ol?
methyl acetate;6-(4-methylphenoxy)hexan-1-ol has a molecular weight of 282.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;6-(4-methylphenoxy)hexan-1-ol is sourced from PubChem (CID 144725610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).