bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate

C35H64O8 — CID 164949815

IUPACbis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate
SMILESCCC(O)(CC)C1CC(OC(=O)CC(=O)OC2CC(C(O)(CC)CC)CC(C(O)(CC)CC)C2)CC(C(O)(CC)CC)C1
InChIInChI=1S/C35H64O8/c1-9-32(38,10-2)24-17-25(33(39,11-3)12-4)20-28(19-24)42-30(36)23-31(37)43-29-21-26(34(40,13-5)14-6)18-27(22-29)35(41,15-7)16-8/h24-29,38-41H,9-23H2,1-8H3
InChIKeyOYBVOLLXMVZJER-UHFFFAOYSA-N
MW612.89 g/mol
LogP6.24
Rot. Bonds16

About bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate

bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate (PubChem CID 164949815) has the molecular formula C35H64O8 and a molecular weight of 612.89 g/mol. Its IUPAC name is bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate.

Molecular Properties

Compound Namebis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate
PubChem CID164949815
Molecular FormulaC35H64O8
Molecular Weight612.89 g/mol
Exact Mass612.46
IUPAC Namebis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate
SMILESCCC(O)(CC)C1CC(OC(=O)CC(=O)OC2CC(C(O)(CC)CC)CC(C(O)(CC)CC)C2)CC(C(O)(CC)CC)C1
InChIInChI=1S/C35H64O8/c1-9-32(38,10-2)24-17-25(33(39,11-3)12-4)20-28(19-24)42-30(36)23-31(37)43-29-21-26(34(40,13-5)14-6)18-27(22-29)35(41,15-7)16-8/h24-29,38-41H,9-23H2,1-8H3
InChIKeyOYBVOLLXMVZJER-UHFFFAOYSA-N
XLogP6.24
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate
CID 121423028
[4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate
CID 129121918
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58925469
[3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 90167721
(3,5-dimethylcyclohexyl) 2-(butan-2-ylamino)acetate
CID 64729440
3-cyclopentylpentan-3-ol;sulfane
CID 160773111
(3-tert-butylcyclopentyl) 2-aminoacetate
CID 58780775
3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate
CID 141453669
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(3,5-dimethylcyclohexyl) 2-(methylamino)acetate
CID 64734569
butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid
CID 67876933
(3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate
CID 64732628

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate?
The IUPAC name of bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate (CID 164949815) is bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate.
What is the SMILES notation for bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate?
The canonical SMILES for bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate is CCC(O)(CC)C1CC(OC(=O)CC(=O)OC2CC(C(O)(CC)CC)CC(C(O)(CC)CC)C2)CC(C(O)(CC)CC)C1.
What is the InChIKey of bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate?
The InChIKey is OYBVOLLXMVZJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O8/c1-9-32(38,10-2)24-17-25(33(39,11-3)12-4)20-28(19-24)42-30(36)23-31(37)43-29-21-26(34(40,13-5)14-6)18-27(22-29)35(41,15-7)16-8/h24-29,38-41H,9-23H2,1-8H3.
What are the key properties of bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate?
bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate has a molecular weight of 612.89 g/mol, XLogP of 6.24, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate is sourced from PubChem (CID 164949815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).