2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid

C25H48O4 — CID 174694888

IUPAC2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid
SMILESCC(C)CCC(CCCCCCCC(=O)O)C(C(C)C)C(CCC(C)C)C(=O)O
InChIInChI=1S/C25H48O4/c1-18(2)14-16-21(12-10-8-7-9-11-13-23(26)27)24(20(5)6)22(25(28)29)17-15-19(3)4/h18-22,24H,7-17H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyOYVRZQOZIFYMMH-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.26
Rot. Bonds18

About 2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid

2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid (PubChem CID 174694888) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid.

Molecular Properties

Compound Name2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid
PubChem CID174694888
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid
SMILESCC(C)CCC(CCCCCCCC(=O)O)C(C(C)C)C(CCC(C)C)C(=O)O
InChIInChI=1S/C25H48O4/c1-18(2)14-16-21(12-10-8-7-9-11-13-23(26)27)24(20(5)6)22(25(28)29)17-15-19(3)4/h18-22,24H,7-17H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyOYVRZQOZIFYMMH-UHFFFAOYSA-N
XLogP7.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(3-methylbutyl)nonanedioic acid
CID 174876794
2,3-bis(3-methylbutyl)decanedioic acid
CID 174750706
16-methylheptadecanoic acid
CID 87200881
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
4-propan-2-yltridecanedioic acid
CID 89462397
λ2-plumbane;6-methylheptanoic acid
CID 175289081
6-methylheptanoic acid;vanadium
CID 174623955
gadolinium;tris(6-methylheptanoic acid)
CID 176895771

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid?
The IUPAC name of 2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid (CID 174694888) is 2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid.
What is the SMILES notation for 2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid?
The canonical SMILES for 2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid is CC(C)CCC(CCCCCCCC(=O)O)C(C(C)C)C(CCC(C)C)C(=O)O.
What is the InChIKey of 2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid?
The InChIKey is OYVRZQOZIFYMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-18(2)14-16-21(12-10-8-7-9-11-13-23(26)27)24(20(5)6)22(25(28)29)17-15-19(3)4/h18-22,24H,7-17H2,1-6H3,(H,26,27)(H,28,29).
What are the key properties of 2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid?
2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid has a molecular weight of 412.66 g/mol, XLogP of 7.26, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid is sourced from PubChem (CID 174694888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).