hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)

C42H82O10 — CID 175890022

IUPAChexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)
SMILESO=C(O)CCCCC(=O)O.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1
InChIInChI=1S/3C12H24O2.C6H10O4/c3*13-10-12(11-14)8-6-4-2-1-3-5-7-9-12;7-5(8)3-1-2-4-6(9)10/h3*13-14H,1-11H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyZKHFBIPCDWDBDX-UHFFFAOYSA-N
MW747.11 g/mol
LogP8.16
Rot. Bonds11

About hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)

hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol) (PubChem CID 175890022) has the molecular formula C42H82O10 and a molecular weight of 747.11 g/mol. Its IUPAC name is hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol).

Molecular Properties

Compound Namehexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)
PubChem CID175890022
Molecular FormulaC42H82O10
Molecular Weight747.11 g/mol
Exact Mass746.59
IUPAC Namehexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)
SMILESO=C(O)CCCCC(=O)O.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1
InChIInChI=1S/3C12H24O2.C6H10O4/c3*13-10-12(11-14)8-6-4-2-1-3-5-7-9-12;7-5(8)3-1-2-4-6(9)10/h3*13-14H,1-11H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyZKHFBIPCDWDBDX-UHFFFAOYSA-N
XLogP8.16
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.11
LogP ≤ 58.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid
CID 54174262
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5-[[1-(hydroxymethyl)cyclohexyl]methylamino]pentanoic acid
CID 103263075
[1-(hydroxymethyl)cyclohexyl]methanol;oxalic acid
CID 175865144
cyclohexane-1,1-dicarboxylic acid;hexanedioic acid
CID 161480417
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
CID 162368007
[1-[1-(hydroxymethyl)cycloundecyl]cycloundecyl]methanol
CID 22328250
tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid
CID 66920512
16-(1-chlorocyclohexyl)hexadecanoic acid
CID 174354712
1-(9-carboxynonyl)cycloundecane-1-carboxylic acid
CID 66641441
6-[(1-ethylcyclopentyl)methylamino]-6-oxohexanoic acid
CID 114124800
1-(3-carboxypropyl)cyclodecane-1-carboxylic acid
CID 66632824

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)?
The IUPAC name of hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol) (CID 175890022) is hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol).
What is the SMILES notation for hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)?
The canonical SMILES for hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol) is O=C(O)CCCCC(=O)O.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1.
What is the InChIKey of hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)?
The InChIKey is ZKHFBIPCDWDBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H24O2.C6H10O4/c3*13-10-12(11-14)8-6-4-2-1-3-5-7-9-12;7-5(8)3-1-2-4-6(9)10/h3*13-14H,1-11H2;1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)?
hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol) has a molecular weight of 747.11 g/mol, XLogP of 8.16, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol) is sourced from PubChem (CID 175890022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).