1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol

C14H28O4 — CID 21294970

IUPAC1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol
SMILESCCCC(O)OC1CCC(OC(O)CCC)CC1
InChIInChI=1S/C14H28O4/c1-3-5-13(15)17-11-7-9-12(10-8-11)18-14(16)6-4-2/h11-16H,3-10H2,1-2H3
InChIKeyNQPPNGRUHRZTLY-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.57
Rot. Bonds8

About 1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol

1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol (PubChem CID 21294970) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol.

Molecular Properties

Compound Name1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol
PubChem CID21294970
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol
SMILESCCCC(O)OC1CCC(OC(O)CCC)CC1
InChIInChI=1S/C14H28O4/c1-3-5-13(15)17-11-7-9-12(10-8-11)18-14(16)6-4-2/h11-16H,3-10H2,1-2H3
InChIKeyNQPPNGRUHRZTLY-UHFFFAOYSA-N
XLogP2.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol?
The IUPAC name of 1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol (CID 21294970) is 1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol.
What is the SMILES notation for 1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol?
The canonical SMILES for 1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol is CCCC(O)OC1CCC(OC(O)CCC)CC1.
What is the InChIKey of 1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol?
The InChIKey is NQPPNGRUHRZTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-3-5-13(15)17-11-7-9-12(10-8-11)18-14(16)6-4-2/h11-16H,3-10H2,1-2H3.
What are the key properties of 1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol?
1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol has a molecular weight of 260.37 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxybutoxy)cyclohexyl]oxybutan-1-ol is sourced from PubChem (CID 21294970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).