2,7-bis(11-methyldodecyl)octanedioic acid

C34H66O4 — CID 175152191

IUPAC2,7-bis(11-methyldodecyl)octanedioic acid
SMILESCC(C)CCCCCCCCCCC(CCCCC(CCCCCCCCCCC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C34H66O4/c1-29(2)23-17-13-9-5-7-11-15-19-25-31(33(35)36)27-21-22-28-32(34(37)38)26-20-16-12-8-6-10-14-18-24-30(3)4/h29-32H,5-28H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyQXUUJZXSRQVWOE-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.06
Rot. Bonds29

About 2,7-bis(11-methyldodecyl)octanedioic acid

2,7-bis(11-methyldodecyl)octanedioic acid (PubChem CID 175152191) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 2,7-bis(11-methyldodecyl)octanedioic acid.

Molecular Properties

Compound Name2,7-bis(11-methyldodecyl)octanedioic acid
PubChem CID175152191
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name2,7-bis(11-methyldodecyl)octanedioic acid
SMILESCC(C)CCCCCCCCCCC(CCCCC(CCCCCCCCCCC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C34H66O4/c1-29(2)23-17-13-9-5-7-11-15-19-25-31(33(35)36)27-21-22-28-32(34(37)38)26-20-16-12-8-6-10-14-18-24-30(3)4/h29-32H,5-28H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyQXUUJZXSRQVWOE-UHFFFAOYSA-N
XLogP11.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.06
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

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CID 22376972
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CID 130475674
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CID 54382083
2-(2-methoxyethyl)-8-methylnonanoic acid
CID 134561525
2,8-bis(6-methylheptyl)decanedioic acid
CID 57162444
2-(5-methylhexyl)butanedioic acid
CID 174966499
2-(2-ethylbutyl)-12-methyltridecanoic acid
CID 141197707
16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid
CID 175729949
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2,9-dimethyldecanoic acid
CID 22251838
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(11-methyldodecyl)octanedioic acid?
The IUPAC name of 2,7-bis(11-methyldodecyl)octanedioic acid (CID 175152191) is 2,7-bis(11-methyldodecyl)octanedioic acid.
What is the SMILES notation for 2,7-bis(11-methyldodecyl)octanedioic acid?
The canonical SMILES for 2,7-bis(11-methyldodecyl)octanedioic acid is CC(C)CCCCCCCCCCC(CCCCC(CCCCCCCCCCC(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 2,7-bis(11-methyldodecyl)octanedioic acid?
The InChIKey is QXUUJZXSRQVWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-29(2)23-17-13-9-5-7-11-15-19-25-31(33(35)36)27-21-22-28-32(34(37)38)26-20-16-12-8-6-10-14-18-24-30(3)4/h29-32H,5-28H2,1-4H3,(H,35,36)(H,37,38).
What are the key properties of 2,7-bis(11-methyldodecyl)octanedioic acid?
2,7-bis(11-methyldodecyl)octanedioic acid has a molecular weight of 538.90 g/mol, XLogP of 11.06, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(11-methyldodecyl)octanedioic acid is sourced from PubChem (CID 175152191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).