2,7-dibutyl-2,3-dipropyloctanedioic acid

C22H42O4 — CID 19091049

IUPAC2,7-dibutyl-2,3-dipropyloctanedioic acid
SMILESCCCCC(CCCC(CCC)C(CCC)(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-5-9-13-18(20(23)24)14-11-15-19(12-7-3)22(16-8-4,21(25)26)17-10-6-2/h18-19H,5-17H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyRDMBBYDTSKZAOA-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.53
Rot. Bonds17

About 2,7-dibutyl-2,3-dipropyloctanedioic acid

2,7-dibutyl-2,3-dipropyloctanedioic acid (PubChem CID 19091049) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2,7-dibutyl-2,3-dipropyloctanedioic acid.

Molecular Properties

Compound Name2,7-dibutyl-2,3-dipropyloctanedioic acid
PubChem CID19091049
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2,7-dibutyl-2,3-dipropyloctanedioic acid
SMILESCCCCC(CCCC(CCC)C(CCC)(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-5-9-13-18(20(23)24)14-11-15-19(12-7-3)22(16-8-4,21(25)26)17-10-6-2/h18-19H,5-17H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyRDMBBYDTSKZAOA-UHFFFAOYSA-N
XLogP6.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
phosphane;2-propylhexanoic acid
CID 87429538
λ2-stannane;2-propylhexanoic acid
CID 174232814
CID 87702087
CID 87702087
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
azane;2,7-dibutyloctanedioic acid
CID 174821009
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
2,2,3-tributylheptanethioic S-acid
CID 87744554
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
(2S)-2-butyldecanoic acid
CID 98176194
2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid
CID 175747417

Frequently Asked Questions

What is the IUPAC name of 2,7-dibutyl-2,3-dipropyloctanedioic acid?
The IUPAC name of 2,7-dibutyl-2,3-dipropyloctanedioic acid (CID 19091049) is 2,7-dibutyl-2,3-dipropyloctanedioic acid.
What is the SMILES notation for 2,7-dibutyl-2,3-dipropyloctanedioic acid?
The canonical SMILES for 2,7-dibutyl-2,3-dipropyloctanedioic acid is CCCCC(CCCC(CCC)C(CCC)(CCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2,7-dibutyl-2,3-dipropyloctanedioic acid?
The InChIKey is RDMBBYDTSKZAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-9-13-18(20(23)24)14-11-15-19(12-7-3)22(16-8-4,21(25)26)17-10-6-2/h18-19H,5-17H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2,7-dibutyl-2,3-dipropyloctanedioic acid?
2,7-dibutyl-2,3-dipropyloctanedioic acid has a molecular weight of 370.57 g/mol, XLogP of 6.53, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibutyl-2,3-dipropyloctanedioic acid is sourced from PubChem (CID 19091049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).