6-cyclohexyloxy-6-oxohexanoic acid

C72H120O24 — CID 175099277

IUPAC6-cyclohexyloxy-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1
InChIInChI=1S/6C12H20O4/c6*13-11(14)8-4-5-9-12(15)16-10-6-2-1-3-7-10/h6*10H,1-9H2,(H,13,14)
InChIKeyKAPAYAHWKYNKJF-UHFFFAOYSA-N
MW1369.73 g/mol
LogP15.04
Rot. Bonds36

About 6-cyclohexyloxy-6-oxohexanoic acid

6-cyclohexyloxy-6-oxohexanoic acid (PubChem CID 175099277) has the molecular formula C72H120O24 and a molecular weight of 1369.73 g/mol. Its IUPAC name is 6-cyclohexyloxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-cyclohexyloxy-6-oxohexanoic acid
PubChem CID175099277
Molecular FormulaC72H120O24
Molecular Weight1369.73 g/mol
Exact Mass1368.82
IUPAC Name6-cyclohexyloxy-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1
InChIInChI=1S/6C12H20O4/c6*13-11(14)8-4-5-9-12(15)16-10-6-2-1-3-7-10/h6*10H,1-9H2,(H,13,14)
InChIKeyKAPAYAHWKYNKJF-UHFFFAOYSA-N
XLogP15.04
TPSA381.60 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001369.73
LogP ≤ 515.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dicyclohexyl pentanedioate
CID 15593941
cyclopentadecyl 8-bromooctanoate
CID 171623648
9-(4-hydroxycyclohexyl)oxy-9-oxononanoic acid
CID 91478968
cyclooctyl 7-aminoheptanoate
CID 21259475
cyclopentyl 6-bromohexanoate
CID 550489
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
CID 174921370
cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate
CID 155253391
cyclohexyl 8-cyanooctanoate
CID 154185213
cycloheptyl 6-ethoxyhexanoate
CID 134561724
cyclobutyl 4-bromobutanoate
CID 591081
cyclohexyl 6-propoxyhexanoate
CID 134561647
cyclobutyl pentadecanoate
CID 46229794

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyloxy-6-oxohexanoic acid?
The IUPAC name of 6-cyclohexyloxy-6-oxohexanoic acid (CID 175099277) is 6-cyclohexyloxy-6-oxohexanoic acid.
What is the SMILES notation for 6-cyclohexyloxy-6-oxohexanoic acid?
The canonical SMILES for 6-cyclohexyloxy-6-oxohexanoic acid is O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.O=C(O)CCCCC(=O)OC1CCCCC1.
What is the InChIKey of 6-cyclohexyloxy-6-oxohexanoic acid?
The InChIKey is KAPAYAHWKYNKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/6C12H20O4/c6*13-11(14)8-4-5-9-12(15)16-10-6-2-1-3-7-10/h6*10H,1-9H2,(H,13,14).
What are the key properties of 6-cyclohexyloxy-6-oxohexanoic acid?
6-cyclohexyloxy-6-oxohexanoic acid has a molecular weight of 1369.73 g/mol, XLogP of 15.04, 36 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyloxy-6-oxohexanoic acid is sourced from PubChem (CID 175099277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).