[8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate

C30H56O6 — CID 170439356

IUPAC[8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate
SMILESCC(C)CCCC(C)C(=O)OC(C(=O)C(C)CCCC(C)C)(C(=O)C(C)CCCC(C)C)C(O)CO
InChIInChI=1S/C30H56O6/c1-20(2)13-10-16-23(7)27(33)30(26(32)19-31,28(34)24(8)17-11-14-21(3)4)36-29(35)25(9)18-12-15-22(5)6/h20-26,31-32H,10-19H2,1-9H3
InChIKeyVMWWFJNRPASGSE-UHFFFAOYSA-N
MW512.77 g/mol
LogP6.15
Rot. Bonds20

About [8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate

[8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate (PubChem CID 170439356) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is [8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate.

Molecular Properties

Compound Name[8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate
PubChem CID170439356
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Name[8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate
SMILESCC(C)CCCC(C)C(=O)OC(C(=O)C(C)CCCC(C)C)(C(=O)C(C)CCCC(C)C)C(O)CO
InChIInChI=1S/C30H56O6/c1-20(2)13-10-16-23(7)27(33)30(26(32)19-31,28(34)24(8)17-11-14-21(3)4)36-29(35)25(9)18-12-15-22(5)6/h20-26,31-32H,10-19H2,1-9H3
InChIKeyVMWWFJNRPASGSE-UHFFFAOYSA-N
XLogP6.15
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2,6-dimethylheptanoate
CID 54536148
ethoxycarbonyl 2,6-dimethylheptanoate
CID 169438954
tert-butyl 2-methyl-5-(methylamino)pentanoate
CID 174255913
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
(1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate
CID 139765376
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
5-methylhexyl 2-methylheptanoate
CID 18757740
(2S)-6,10,14,18-tetramethyl-3-(3,7,11,15-tetramethylhexadecyl)nonadecane-1,2,3-triol
CID 23400782
[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate
CID 10377179
bis(5-methylhexyl) but-2-ynedioate
CID 88925532
2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione
CID 166790818
tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane
CID 177324912

Frequently Asked Questions

What is the IUPAC name of [8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate?
The IUPAC name of [8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate (CID 170439356) is [8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate.
What is the SMILES notation for [8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate?
The canonical SMILES for [8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate is CC(C)CCCC(C)C(=O)OC(C(=O)C(C)CCCC(C)C)(C(=O)C(C)CCCC(C)C)C(O)CO.
What is the InChIKey of [8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate?
The InChIKey is VMWWFJNRPASGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6/c1-20(2)13-10-16-23(7)27(33)30(26(32)19-31,28(34)24(8)17-11-14-21(3)4)36-29(35)25(9)18-12-15-22(5)6/h20-26,31-32H,10-19H2,1-9H3.
What are the key properties of [8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate?
[8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate has a molecular weight of 512.77 g/mol, XLogP of 6.15, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1,2-dihydroxyethyl)-2,6,10,14-tetramethyl-7,9-dioxopentadecan-8-yl] 2,6-dimethylheptanoate is sourced from PubChem (CID 170439356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).