2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol

C31H52O3 — CID 142282233

IUPAC2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol
SMILESCCCCCCCC1CCC(C2CCC(CCc3ccc(OC(CO)COC)cc3)CC2)CC1
InChIInChI=1S/C31H52O3/c1-3-4-5-6-7-8-25-11-17-28(18-12-25)29-19-13-26(14-20-29)9-10-27-15-21-30(22-16-27)34-31(23-32)24-33-2/h15-16,21-22,25-26,28-29,31-32H,3-14,17-20,23-24H2,1-2H3
InChIKeyYIVRPUWSWHVKKO-UHFFFAOYSA-N
MW472.75 g/mol
LogP7.98
Rot. Bonds15

About 2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol

2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol (PubChem CID 142282233) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol
PubChem CID142282233
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol
SMILESCCCCCCCC1CCC(C2CCC(CCc3ccc(OC(CO)COC)cc3)CC2)CC1
InChIInChI=1S/C31H52O3/c1-3-4-5-6-7-8-25-11-17-28(18-12-25)29-19-13-26(14-20-29)9-10-27-15-21-30(22-16-27)34-31(23-32)24-33-2/h15-16,21-22,25-26,28-29,31-32H,3-14,17-20,23-24H2,1-2H3
InChIKeyYIVRPUWSWHVKKO-UHFFFAOYSA-N
XLogP7.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 138529389
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene
CID 70177031
2-(methoxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentan-1-ol
CID 142282850
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol?
The IUPAC name of 2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol (CID 142282233) is 2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol.
What is the SMILES notation for 2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol?
The canonical SMILES for 2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol is CCCCCCCC1CCC(C2CCC(CCc3ccc(OC(CO)COC)cc3)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol?
The InChIKey is YIVRPUWSWHVKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O3/c1-3-4-5-6-7-8-25-11-17-28(18-12-25)29-19-13-26(14-20-29)9-10-27-15-21-30(22-16-27)34-31(23-32)24-33-2/h15-16,21-22,25-26,28-29,31-32H,3-14,17-20,23-24H2,1-2H3.
What are the key properties of 2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol?
2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol has a molecular weight of 472.75 g/mol, XLogP of 7.98, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol is sourced from PubChem (CID 142282233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).