dodecanoic acid;2-hexyldodecanoic acid

C30H60O4 — CID 161039741

IUPACdodecanoic acid;2-hexyldodecanoic acid
SMILESCCCCCCCCCCC(CCCCCC)C(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C12H24O2/c1-3-5-7-9-10-11-12-14-16-17(18(19)20)15-13-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h17H,3-16H2,1-2H3,(H,19,20);2-11H2,1H3,(H,13,14)
InChIKeyUASMMOXSUSTYFA-UHFFFAOYSA-N
MW484.81 g/mol
LogP10.18
Rot. Bonds25

About dodecanoic acid;2-hexyldodecanoic acid

dodecanoic acid;2-hexyldodecanoic acid (PubChem CID 161039741) has the molecular formula C30H60O4 and a molecular weight of 484.81 g/mol. Its IUPAC name is dodecanoic acid;2-hexyldodecanoic acid.

Molecular Properties

Compound Namedodecanoic acid;2-hexyldodecanoic acid
PubChem CID161039741
Molecular FormulaC30H60O4
Molecular Weight484.81 g/mol
Exact Mass484.45
IUPAC Namedodecanoic acid;2-hexyldodecanoic acid
SMILESCCCCCCCCCCC(CCCCCC)C(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C12H24O2/c1-3-5-7-9-10-11-12-14-16-17(18(19)20)15-13-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h17H,3-16H2,1-2H3,(H,19,20);2-11H2,1H3,(H,13,14)
InChIKeyUASMMOXSUSTYFA-UHFFFAOYSA-N
XLogP10.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 510.18
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-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decyldecanedioic acid
CID 154173290
2-tetradecyloctadecanedioic acid
CID 57131280
2-butyloctanoic acid;dodecanoic acid
CID 88793942
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-heptylpentanedioic acid
CID 18353896
2,5-dioctyldecanedioic acid
CID 57235020
icosane-1,3,7-tricarboxylic acid
CID 141268495

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;2-hexyldodecanoic acid?
The IUPAC name of dodecanoic acid;2-hexyldodecanoic acid (CID 161039741) is dodecanoic acid;2-hexyldodecanoic acid.
What is the SMILES notation for dodecanoic acid;2-hexyldodecanoic acid?
The canonical SMILES for dodecanoic acid;2-hexyldodecanoic acid is CCCCCCCCCCC(CCCCCC)C(=O)O.CCCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanoic acid;2-hexyldodecanoic acid?
The InChIKey is UASMMOXSUSTYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C12H24O2/c1-3-5-7-9-10-11-12-14-16-17(18(19)20)15-13-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h17H,3-16H2,1-2H3,(H,19,20);2-11H2,1H3,(H,13,14).
What are the key properties of dodecanoic acid;2-hexyldodecanoic acid?
dodecanoic acid;2-hexyldodecanoic acid has a molecular weight of 484.81 g/mol, XLogP of 10.18, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;2-hexyldodecanoic acid is sourced from PubChem (CID 161039741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).