3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol

C27H44O4 — CID 138529468

IUPAC3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol
SMILESCCCCCc1ccc(O/C=C\OC2CCC(CCCC(CCO)COC)CC2)cc1
InChIInChI=1S/C27H44O4/c1-3-4-5-7-23-10-14-26(15-11-23)30-20-21-31-27-16-12-24(13-17-27)8-6-9-25(18-19-28)22-29-2/h10-11,14-15,20-21,24-25,27-28H,3-9,12-13,16-19,22H2,1-2H3/b21-20-
InChIKeyXVPHQIMMYKMYKX-MRCUWXFGSA-N
MW432.65 g/mol
LogP6.66
Rot. Bonds16

About 3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol

3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol (PubChem CID 138529468) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol.

Molecular Properties

Compound Name3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol
PubChem CID138529468
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol
SMILESCCCCCc1ccc(O/C=C\OC2CCC(CCCC(CCO)COC)CC2)cc1
InChIInChI=1S/C27H44O4/c1-3-4-5-7-23-10-14-26(15-11-23)30-20-21-31-27-16-12-24(13-17-27)8-6-9-25(18-19-28)22-29-2/h10-11,14-15,20-21,24-25,27-28H,3-9,12-13,16-19,22H2,1-2H3/b21-20-
InChIKeyXVPHQIMMYKMYKX-MRCUWXFGSA-N
XLogP6.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentan-1-ol
CID 142282850
[3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145412043
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
[3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245052
2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol
CID 142282233
2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
[2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate
CID 138529164
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol?
The IUPAC name of 3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol (CID 138529468) is 3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol.
What is the SMILES notation for 3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol?
The canonical SMILES for 3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol is CCCCCc1ccc(O/C=C\OC2CCC(CCCC(CCO)COC)CC2)cc1.
What is the InChIKey of 3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol?
The InChIKey is XVPHQIMMYKMYKX-MRCUWXFGSA-N. The full InChI is InChI=1S/C27H44O4/c1-3-4-5-7-23-10-14-26(15-11-23)30-20-21-31-27-16-12-24(13-17-27)8-6-9-25(18-19-28)22-29-2/h10-11,14-15,20-21,24-25,27-28H,3-9,12-13,16-19,22H2,1-2H3/b21-20-.
What are the key properties of 3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol?
3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol has a molecular weight of 432.65 g/mol, XLogP of 6.66, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-6-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]hexan-1-ol is sourced from PubChem (CID 138529468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).