methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one

C43H60O6 — CID 158421238

IUPACmethane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one
SMILESC.Cc1cccc(OCC2CCC(=O)CC2)c1.Cc1cccc(OCC2CCC(O)CC2)c1.Cc1cccc(OCC2CCCCC2=O)c1
InChIInChI=1S/C14H18O2.C14H20O2.C14H18O2.CH4/c1-11-5-4-7-13(9-11)16-10-12-6-2-3-8-14(12)15;2*1-11-3-2-4-14(9-11)16-10-12-5-7-13(15)8-6-12;/h4-5,7,9,12H,2-3,6,8,10H2,1H3;2-4,9,12-13,15H,5-8,10H2,1H3;2-4,9,12H,5-8,10H2,1H3;1H4
InChIKeyHAMZPOZJZQUYDV-UHFFFAOYSA-N
MW672.95 g/mol
LogP9.83
Rot. Bonds9

About methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one

methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one (PubChem CID 158421238) has the molecular formula C43H60O6 and a molecular weight of 672.95 g/mol. Its IUPAC name is methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one.

Molecular Properties

Compound Namemethane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one
PubChem CID158421238
Molecular FormulaC43H60O6
Molecular Weight672.95 g/mol
Exact Mass672.44
IUPAC Namemethane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one
SMILESC.Cc1cccc(OCC2CCC(=O)CC2)c1.Cc1cccc(OCC2CCC(O)CC2)c1.Cc1cccc(OCC2CCCCC2=O)c1
InChIInChI=1S/C14H18O2.C14H20O2.C14H18O2.CH4/c1-11-5-4-7-13(9-11)16-10-12-6-2-3-8-14(12)15;2*1-11-3-2-4-14(9-11)16-10-12-5-7-13(15)8-6-12;/h4-5,7,9,12H,2-3,6,8,10H2,1H3;2-4,9,12-13,15H,5-8,10H2,1H3;2-4,9,12H,5-8,10H2,1H3;1H4
InChIKeyHAMZPOZJZQUYDV-UHFFFAOYSA-N
XLogP9.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[(3-methylphenoxy)methyl]cyclohexan-1-ol
CID 58097648
1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 145337501
2-[(3-methylphenyl)methyl]cyclohexan-1-one
CID 15472354
methyl 4-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638931
N-(4-hydroxycyclohexyl)-2-(3-methylphenoxy)acetamide
CID 17453727
ethyl 3-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638519
2-[(N-ethyl-3-methylanilino)methyl]cyclohexan-1-one
CID 62614567
3-amino-1-[3-[(4-hydroxycyclohexyl)methoxy]phenyl]propan-1-one
CID 168838033
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208
(2R)-4-cyclopentyl-1-(3-methylphenoxy)butan-2-ol
CID 161303338
2-[3-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 84674408

Frequently Asked Questions

What is the IUPAC name of methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one?
The IUPAC name of methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one (CID 158421238) is methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one.
What is the SMILES notation for methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one?
The canonical SMILES for methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one is C.Cc1cccc(OCC2CCC(=O)CC2)c1.Cc1cccc(OCC2CCC(O)CC2)c1.Cc1cccc(OCC2CCCCC2=O)c1.
What is the InChIKey of methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one?
The InChIKey is HAMZPOZJZQUYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C14H20O2.C14H18O2.CH4/c1-11-5-4-7-13(9-11)16-10-12-6-2-3-8-14(12)15;2*1-11-3-2-4-14(9-11)16-10-12-5-7-13(15)8-6-12;/h4-5,7,9,12H,2-3,6,8,10H2,1H3;2-4,9,12-13,15H,5-8,10H2,1H3;2-4,9,12H,5-8,10H2,1H3;1H4.
What are the key properties of methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one?
methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one has a molecular weight of 672.95 g/mol, XLogP of 9.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[(3-methylphenoxy)methyl]cyclohexan-1-ol;2-[(3-methylphenoxy)methyl]cyclohexan-1-one;4-[(3-methylphenoxy)methyl]cyclohexan-1-one is sourced from PubChem (CID 158421238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).