(1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate

C20H32O6 — CID 146230763

IUPAC(1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate
SMILESO=CC1(OC(=O)CCCCC(O)OC2(C=O)CCCCC2)CCCCC1
InChIInChI=1S/C20H32O6/c21-15-19(11-5-1-6-12-19)25-17(23)9-3-4-10-18(24)26-20(16-22)13-7-2-8-14-20/h15-17,23H,1-14H2
InChIKeyDDVQLUUPZNZVRS-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.23
Rot. Bonds10

About (1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate

(1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate (PubChem CID 146230763) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate.

Molecular Properties

Compound Name(1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate
PubChem CID146230763
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate
SMILESO=CC1(OC(=O)CCCCC(O)OC2(C=O)CCCCC2)CCCCC1
InChIInChI=1S/C20H32O6/c21-15-19(11-5-1-6-12-19)25-17(23)9-3-4-10-18(24)26-20(16-22)13-7-2-8-14-20/h15-17,23H,1-14H2
InChIKeyDDVQLUUPZNZVRS-UHFFFAOYSA-N
XLogP3.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-ethenylcyclohexyl) propanoate
CID 21115640
bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate
CID 54557421
(1-ethenylcyclopentyl) propanoate
CID 146487266
(1-formylcyclopropyl) acetate
CID 155705215
(1-ethylcyclopentyl) pentanoate
CID 123172403
bis(1-formylcyclohexyl) pentane-1,5-disulfonate
CID 152823078
(2-silyloxan-2-yl) dodecanoate
CID 174613847
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate
CID 158330900
bis(1-ethynylcyclohexyl) butanedioate
CID 169227439
potassium;(1-formylcyclopropyl) acetate;hydride
CID 175076174
1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carbaldehyde
CID 115016765

Frequently Asked Questions

What is the IUPAC name of (1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate?
The IUPAC name of (1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate (CID 146230763) is (1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate.
What is the SMILES notation for (1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate?
The canonical SMILES for (1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate is O=CC1(OC(=O)CCCCC(O)OC2(C=O)CCCCC2)CCCCC1.
What is the InChIKey of (1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate?
The InChIKey is DDVQLUUPZNZVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c21-15-19(11-5-1-6-12-19)25-17(23)9-3-4-10-18(24)26-20(16-22)13-7-2-8-14-20/h15-17,23H,1-14H2.
What are the key properties of (1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate?
(1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate has a molecular weight of 368.47 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-formylcyclohexyl) 6-(1-formylcyclohexyl)oxy-6-hydroxyhexanoate is sourced from PubChem (CID 146230763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).