4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol

C30H56O9 — CID 129093885

IUPAC4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol
SMILESCC(O)OCCCCOC1CCC(C(O)OC2CCC(OC(O)C3CCC(OCCCCO)CC3)CC2)CC1
InChIInChI=1S/C30H56O9/c1-22(32)35-19-4-5-21-37-26-12-8-24(9-13-26)30(34)39-28-16-14-27(15-17-28)38-29(33)23-6-10-25(11-7-23)36-20-3-2-18-31/h22-34H,2-21H2,1H3
InChIKeyVUEUIFOPSWEEHQ-UHFFFAOYSA-N
MW560.77 g/mol
LogP4.03
Rot. Bonds18

About 4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol

4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol (PubChem CID 129093885) has the molecular formula C30H56O9 and a molecular weight of 560.77 g/mol. Its IUPAC name is 4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol.

Molecular Properties

Compound Name4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol
PubChem CID129093885
Molecular FormulaC30H56O9
Molecular Weight560.77 g/mol
Exact Mass560.39
IUPAC Name4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol
SMILESCC(O)OCCCCOC1CCC(C(O)OC2CCC(OC(O)C3CCC(OCCCCO)CC3)CC2)CC1
InChIInChI=1S/C30H56O9/c1-22(32)35-19-4-5-21-37-26-12-8-24(9-13-26)30(34)39-28-16-14-27(15-17-28)38-29(33)23-6-10-25(11-7-23)36-20-3-2-18-31/h22-34H,2-21H2,1H3
InChIKeyVUEUIFOPSWEEHQ-UHFFFAOYSA-N
XLogP4.03
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.77
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol?
The IUPAC name of 4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol (CID 129093885) is 4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol.
What is the SMILES notation for 4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol?
The canonical SMILES for 4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol is CC(O)OCCCCOC1CCC(C(O)OC2CCC(OC(O)C3CCC(OCCCCO)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol?
The InChIKey is VUEUIFOPSWEEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O9/c1-22(32)35-19-4-5-21-37-26-12-8-24(9-13-26)30(34)39-28-16-14-27(15-17-28)38-29(33)23-6-10-25(11-7-23)36-20-3-2-18-31/h22-34H,2-21H2,1H3.
What are the key properties of 4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol?
4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol has a molecular weight of 560.77 g/mol, XLogP of 4.03, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[hydroxy-[4-[hydroxy-[4-[4-(1-hydroxyethoxy)butoxy]cyclohexyl]methoxy]cyclohexyl]oxymethyl]cyclohexyl]oxybutan-1-ol is sourced from PubChem (CID 129093885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).