2,2-bis(8-methylnonyl)nonanedioic acid

C29H56O4 — CID 19001151

IUPAC2,2-bis(8-methylnonyl)nonanedioic acid
SMILESCC(C)CCCCCCCC(CCCCCCCC(C)C)(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C29H56O4/c1-25(2)19-13-7-5-10-16-22-29(28(32)33,24-18-12-9-15-21-27(30)31)23-17-11-6-8-14-20-26(3)4/h25-26H,5-24H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyDMFPFDBKLGYYHK-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.26
Rot. Bonds24

About 2,2-bis(8-methylnonyl)nonanedioic acid

2,2-bis(8-methylnonyl)nonanedioic acid (PubChem CID 19001151) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 2,2-bis(8-methylnonyl)nonanedioic acid.

Molecular Properties

Compound Name2,2-bis(8-methylnonyl)nonanedioic acid
PubChem CID19001151
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name2,2-bis(8-methylnonyl)nonanedioic acid
SMILESCC(C)CCCCCCCC(CCCCCCCC(C)C)(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C29H56O4/c1-25(2)19-13-7-5-10-16-22-29(28(32)33,24-18-12-9-15-21-27(30)31)23-17-11-6-8-14-20-26(3)4/h25-26H,5-24H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyDMFPFDBKLGYYHK-UHFFFAOYSA-N
XLogP9.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 59.26
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

2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
2,2-bis(10-methylundecyl)pentanedioic acid
CID 88541395
16-methylheptadecanoic acid
CID 87200881
7,7,14-trimethylpentadecanoic acid
CID 91490028
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid
CID 122455200
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
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
CID 170846310

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(8-methylnonyl)nonanedioic acid?
The IUPAC name of 2,2-bis(8-methylnonyl)nonanedioic acid (CID 19001151) is 2,2-bis(8-methylnonyl)nonanedioic acid.
What is the SMILES notation for 2,2-bis(8-methylnonyl)nonanedioic acid?
The canonical SMILES for 2,2-bis(8-methylnonyl)nonanedioic acid is CC(C)CCCCCCCC(CCCCCCCC(C)C)(CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(8-methylnonyl)nonanedioic acid?
The InChIKey is DMFPFDBKLGYYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-25(2)19-13-7-5-10-16-22-29(28(32)33,24-18-12-9-15-21-27(30)31)23-17-11-6-8-14-20-26(3)4/h25-26H,5-24H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 2,2-bis(8-methylnonyl)nonanedioic acid?
2,2-bis(8-methylnonyl)nonanedioic acid has a molecular weight of 468.76 g/mol, XLogP of 9.26, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(8-methylnonyl)nonanedioic acid is sourced from PubChem (CID 19001151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).