hexane-1,1-diol;tetradecanedioic acid

C20H40O6 — CID 175798727

IUPAChexane-1,1-diol;tetradecanedioic acid
SMILESCCCCCC(O)O.O=C(O)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H26O4.C6H14O2/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18;1-2-3-4-5-6(7)8/h1-12H2,(H,15,16)(H,17,18);6-8H,2-5H2,1H3
InChIKeySDZIAIMEAUJRSB-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.71
Rot. Bonds17

About hexane-1,1-diol;tetradecanedioic acid

hexane-1,1-diol;tetradecanedioic acid (PubChem CID 175798727) has the molecular formula C20H40O6 and a molecular weight of 376.53 g/mol. Its IUPAC name is hexane-1,1-diol;tetradecanedioic acid.

Molecular Properties

Compound Namehexane-1,1-diol;tetradecanedioic acid
PubChem CID175798727
Molecular FormulaC20H40O6
Molecular Weight376.53 g/mol
Exact Mass376.28
IUPAC Namehexane-1,1-diol;tetradecanedioic acid
SMILESCCCCCC(O)O.O=C(O)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H26O4.C6H14O2/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18;1-2-3-4-5-6(7)8/h1-12H2,(H,15,16)(H,17,18);6-8H,2-5H2,1H3
InChIKeySDZIAIMEAUJRSB-UHFFFAOYSA-N
XLogP4.71
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

dodecane-1,1-diol;hexanedioic acid
CID 160695318
decanedioic acid;tetradecane-1,1-diol
CID 175902897
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
butane-1,1-diol;bis(hexadecanoic acid)
CID 121387984
butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol
CID 175065137
(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)
CID 175247790
20-hydroxyheptacosanoic acid
CID 169277503
(17R)-17-hydroxydocosanoic acid
CID 163071515
10-hydroxyoctadecanoic acid;octadecanoic acid
CID 162177313
(10S)-10-hydroxyoctadecanoic acid
CID 91864452
15-hydroxypentacosanoic acid
CID 5312784
10-hydroxyhexacosanoic acid
CID 169277522

Frequently Asked Questions

What is the IUPAC name of hexane-1,1-diol;tetradecanedioic acid?
The IUPAC name of hexane-1,1-diol;tetradecanedioic acid (CID 175798727) is hexane-1,1-diol;tetradecanedioic acid.
What is the SMILES notation for hexane-1,1-diol;tetradecanedioic acid?
The canonical SMILES for hexane-1,1-diol;tetradecanedioic acid is CCCCCC(O)O.O=C(O)CCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexane-1,1-diol;tetradecanedioic acid?
The InChIKey is SDZIAIMEAUJRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.C6H14O2/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18;1-2-3-4-5-6(7)8/h1-12H2,(H,15,16)(H,17,18);6-8H,2-5H2,1H3.
What are the key properties of hexane-1,1-diol;tetradecanedioic acid?
hexane-1,1-diol;tetradecanedioic acid has a molecular weight of 376.53 g/mol, XLogP of 4.71, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-diol;tetradecanedioic acid is sourced from PubChem (CID 175798727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).