6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate

C19H36O7 — CID 87352199

IUPAC6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate
SMILESCC(C)(C)C(OC(=O)CCCCC(=O)OCCO)C(O)CCCCCO
InChIInChI=1S/C19H36O7/c1-19(2,3)18(15(22)9-5-4-8-12-20)26-17(24)11-7-6-10-16(23)25-14-13-21/h15,18,20-22H,4-14H2,1-3H3
InChIKeyYXXAABSLELWFMK-UHFFFAOYSA-N
MW376.49 g/mol
LogP1.95
Rot. Bonds14

About 6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate

6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate (PubChem CID 87352199) has the molecular formula C19H36O7 and a molecular weight of 376.49 g/mol. Its IUPAC name is 6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate.

Molecular Properties

Compound Name6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate
PubChem CID87352199
Molecular FormulaC19H36O7
Molecular Weight376.49 g/mol
Exact Mass376.25
IUPAC Name6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate
SMILESCC(C)(C)C(OC(=O)CCCCC(=O)OCCO)C(O)CCCCCO
InChIInChI=1S/C19H36O7/c1-19(2,3)18(15(22)9-5-4-8-12-20)26-17(24)11-7-6-10-16(23)25-14-13-21/h15,18,20-22H,4-14H2,1-3H3
InChIKeyYXXAABSLELWFMK-UHFFFAOYSA-N
XLogP1.95
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
2-methoxyethyl 18-hydroxyoctadecanoate
CID 54055898
6-(6,12-dihydroxydodecanoyloxy)hexanoic acid
CID 87377073
4-hydroxybutyl 9-ethoxy-10-hydroxyoctadecanoate;yttrium
CID 140603563
2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
CID 121278723
3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
CID 87106037
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085

Frequently Asked Questions

What is the IUPAC name of 6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate?
The IUPAC name of 6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate (CID 87352199) is 6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate.
What is the SMILES notation for 6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate?
The canonical SMILES for 6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate is CC(C)(C)C(OC(=O)CCCCC(=O)OCCO)C(O)CCCCCO.
What is the InChIKey of 6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate?
The InChIKey is YXXAABSLELWFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O7/c1-19(2,3)18(15(22)9-5-4-8-12-20)26-17(24)11-7-6-10-16(23)25-14-13-21/h15,18,20-22H,4-14H2,1-3H3.
What are the key properties of 6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate?
6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate has a molecular weight of 376.49 g/mol, XLogP of 1.95, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate is sourced from PubChem (CID 87352199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).