formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene

C44H66O4 — CID 157460105

IUPACformaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene
SMILESC=O.CCCCCC1CCC(c2ccc(OCOCC(Oc3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1.[H][H].[H][H]
InChIInChI=1S/C43H60O3.CH2O.2H2/c1-3-5-8-12-34-16-20-36(21-17-34)38-24-28-41(29-25-38)45-33-44-32-43(40-14-10-7-11-15-40)46-42-30-26-39(27-31-42)37-22-18-35(19-23-37)13-9-6-4-2;1-2;;/h7,10-11,14-15,24-31,34-37,43H,3-6,8-9,12-13,16-23,32-33H2,1-2H3;1H2;2*1H
InChIKeyBTUYBGFPMDEOQR-UHFFFAOYSA-N
MW659.01 g/mol
LogP12.88
Rot. Bonds18

About formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene

formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene (PubChem CID 157460105) has the molecular formula C44H66O4 and a molecular weight of 659.01 g/mol. Its IUPAC name is formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene.

Molecular Properties

Compound Nameformaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene
PubChem CID157460105
Molecular FormulaC44H66O4
Molecular Weight659.01 g/mol
Exact Mass658.50
IUPAC Nameformaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene
SMILESC=O.CCCCCC1CCC(c2ccc(OCOCC(Oc3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1.[H][H].[H][H]
InChIInChI=1S/C43H60O3.CH2O.2H2/c1-3-5-8-12-34-16-20-36(21-17-34)38-24-28-41(29-25-38)45-33-44-32-43(40-14-10-7-11-15-40)46-42-30-26-39(27-31-42)37-22-18-35(19-23-37)13-9-6-4-2;1-2;;/h7,10-11,14-15,24-31,34-37,43H,3-6,8-9,12-13,16-23,32-33H2,1-2H3;1H2;2*1H
InChIKeyBTUYBGFPMDEOQR-UHFFFAOYSA-N
XLogP12.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.01
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene with MolForge

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Related Compounds

[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 59863396
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
3-[4-(4-heptylcyclohexyl)phenoxy]propanal
CID 91098007
(S)-[(2S)-2-[(S)-hydroxy-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-phenylethoxy]-[4-(4-pentylcyclohexyl)phenyl]methanol
CID 59911926
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539361
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876

Frequently Asked Questions

What is the IUPAC name of formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene?
The IUPAC name of formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene (CID 157460105) is formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene.
What is the SMILES notation for formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene?
The canonical SMILES for formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene is C=O.CCCCCC1CCC(c2ccc(OCOCC(Oc3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1.[H][H].[H][H].
What is the InChIKey of formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene?
The InChIKey is BTUYBGFPMDEOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O3.CH2O.2H2/c1-3-5-8-12-34-16-20-36(21-17-34)38-24-28-41(29-25-38)45-33-44-32-43(40-14-10-7-11-15-40)46-42-30-26-39(27-31-42)37-22-18-35(19-23-37)13-9-6-4-2;1-2;;/h7,10-11,14-15,24-31,34-37,43H,3-6,8-9,12-13,16-23,32-33H2,1-2H3;1H2;2*1H.
What are the key properties of formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene?
formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene has a molecular weight of 659.01 g/mol, XLogP of 12.88, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene is sourced from PubChem (CID 157460105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).