3-(1,6-dihydroxyhexyl)dodecanedioic acid

C18H34O6 — CID 91441769

IUPAC3-(1,6-dihydroxyhexyl)dodecanedioic acid
SMILESO=C(O)CCCCCCCCC(CC(=O)O)C(O)CCCCCO
InChIInChI=1S/C18H34O6/c19-13-9-5-7-11-16(20)15(14-18(23)24)10-6-3-1-2-4-8-12-17(21)22/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24)
InChIKeyLTCRMTFDFBEEDS-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.20
Rot. Bonds17

About 3-(1,6-dihydroxyhexyl)dodecanedioic acid

3-(1,6-dihydroxyhexyl)dodecanedioic acid (PubChem CID 91441769) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-(1,6-dihydroxyhexyl)dodecanedioic acid.

Molecular Properties

Compound Name3-(1,6-dihydroxyhexyl)dodecanedioic acid
PubChem CID91441769
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Name3-(1,6-dihydroxyhexyl)dodecanedioic acid
SMILESO=C(O)CCCCCCCCC(CC(=O)O)C(O)CCCCCO
InChIInChI=1S/C18H34O6/c19-13-9-5-7-11-16(20)15(14-18(23)24)10-6-3-1-2-4-8-12-17(21)22/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24)
InChIKeyLTCRMTFDFBEEDS-UHFFFAOYSA-N
XLogP3.20
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
3-(1-hydroxynonyl)undecanedioic acid
CID 20572461
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
7,8-dihydroxyhexadecanedioic acid
CID 14556981
4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid
CID 57220607
31-hydroxyhentriacontanoic acid
CID 71339995
38-hydroxyoctatriacontanoic acid
CID 18981443
10-hydroxydecanoic acid
CID 138734563
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
(E)-7,10,18-trihydroxyoctadec-8-enoic acid
CID 146242215
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712

Frequently Asked Questions

What is the IUPAC name of 3-(1,6-dihydroxyhexyl)dodecanedioic acid?
The IUPAC name of 3-(1,6-dihydroxyhexyl)dodecanedioic acid (CID 91441769) is 3-(1,6-dihydroxyhexyl)dodecanedioic acid.
What is the SMILES notation for 3-(1,6-dihydroxyhexyl)dodecanedioic acid?
The canonical SMILES for 3-(1,6-dihydroxyhexyl)dodecanedioic acid is O=C(O)CCCCCCCCC(CC(=O)O)C(O)CCCCCO.
What is the InChIKey of 3-(1,6-dihydroxyhexyl)dodecanedioic acid?
The InChIKey is LTCRMTFDFBEEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6/c19-13-9-5-7-11-16(20)15(14-18(23)24)10-6-3-1-2-4-8-12-17(21)22/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24).
What are the key properties of 3-(1,6-dihydroxyhexyl)dodecanedioic acid?
3-(1,6-dihydroxyhexyl)dodecanedioic acid has a molecular weight of 346.46 g/mol, XLogP of 3.20, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,6-dihydroxyhexyl)dodecanedioic acid is sourced from PubChem (CID 91441769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).