16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid

C27H48O8 — CID 175111700

IUPAC16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid
SMILESCCCC(C(=O)O)C(C)CCC(C(=O)O)C(C)CCC(C(=O)O)C(C)CCC(C(=O)OC)C(C)C
InChIInChI=1S/C27H48O8/c1-8-9-21(24(28)29)17(4)11-14-23(26(32)33)19(6)12-15-22(25(30)31)18(5)10-13-20(16(2)3)27(34)35-7/h16-23H,8-15H2,1-7H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyKKSJHDSLIZWDOI-UHFFFAOYSA-N
MW500.67 g/mol
LogP5.58
Rot. Bonds19

About 16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid

16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid (PubChem CID 175111700) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is 16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid.

Molecular Properties

Compound Name16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid
PubChem CID175111700
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Name16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid
SMILESCCCC(C(=O)O)C(C)CCC(C(=O)O)C(C)CCC(C(=O)O)C(C)CCC(C(=O)OC)C(C)C
InChIInChI=1S/C27H48O8/c1-8-9-21(24(28)29)17(4)11-14-23(26(32)33)19(6)12-15-22(25(30)31)18(5)10-13-20(16(2)3)27(34)35-7/h16-23H,8-15H2,1-7H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyKKSJHDSLIZWDOI-UHFFFAOYSA-N
XLogP5.58
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 118199132
ethane;2-propan-2-ylpentanoic acid
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methyl 2-propan-2-yltetradecanoate
CID 118450856
methyl 3-acetyl-2-propylhexanoate
CID 142729907
methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate
CID 56978723
2-(1-ethoxypropan-2-yl)pentanoic acid
CID 172824174
(2R)-pentane-1,1,2-tricarboxylic acid
CID 54153831
methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
CID 11138520
methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate
CID 10751049
3,7-dimethyl-2-propyloct-6-enoic acid
CID 91153556

Frequently Asked Questions

What is the IUPAC name of 16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid?
The IUPAC name of 16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid (CID 175111700) is 16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid.
What is the SMILES notation for 16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid?
The canonical SMILES for 16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid is CCCC(C(=O)O)C(C)CCC(C(=O)O)C(C)CCC(C(=O)O)C(C)CCC(C(=O)OC)C(C)C.
What is the InChIKey of 16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid?
The InChIKey is KKSJHDSLIZWDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O8/c1-8-9-21(24(28)29)17(4)11-14-23(26(32)33)19(6)12-15-22(25(30)31)18(5)10-13-20(16(2)3)27(34)35-7/h16-23H,8-15H2,1-7H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid?
16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid has a molecular weight of 500.67 g/mol, XLogP of 5.58, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid is sourced from PubChem (CID 175111700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).