2-decyl-3-hexyldodecanoic acid

C28H56O2 — CID 23064818

IUPAC2-decyl-3-hexyldodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)C(CCCCCC)CCCCCCCCC
InChIInChI=1S/C28H56O2/c1-4-7-10-13-15-17-19-22-25-27(28(29)30)26(23-20-12-9-6-3)24-21-18-16-14-11-8-5-2/h26-27H,4-25H2,1-3H3,(H,29,30)
InChIKeyDEUMCANHLPOUOC-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.95
Rot. Bonds24

About 2-decyl-3-hexyldodecanoic acid

2-decyl-3-hexyldodecanoic acid (PubChem CID 23064818) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is 2-decyl-3-hexyldodecanoic acid.

Molecular Properties

Compound Name2-decyl-3-hexyldodecanoic acid
PubChem CID23064818
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name2-decyl-3-hexyldodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)C(CCCCCC)CCCCCCCCC
InChIInChI=1S/C28H56O2/c1-4-7-10-13-15-17-19-22-25-27(28(29)30)26(23-20-12-9-6-3)24-21-18-16-14-11-8-5-2/h26-27H,4-25H2,1-3H3,(H,29,30)
InChIKeyDEUMCANHLPOUOC-UHFFFAOYSA-N
XLogP9.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-icosan-9-ylhexadecanoic acid
CID 87113563
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-octadecan-7-ylhexadecanoic acid
CID 57023250
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid
CID 172740616
2-(6-bromohexyl)-3-octylundecanoic acid
CID 172859038
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
3-ethyl-2-octadecylpentanedioic acid
CID 139935134
2-nonan-5-ylhexanedioic acid
CID 19830332
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859

Frequently Asked Questions

What is the IUPAC name of 2-decyl-3-hexyldodecanoic acid?
The IUPAC name of 2-decyl-3-hexyldodecanoic acid (CID 23064818) is 2-decyl-3-hexyldodecanoic acid.
What is the SMILES notation for 2-decyl-3-hexyldodecanoic acid?
The canonical SMILES for 2-decyl-3-hexyldodecanoic acid is CCCCCCCCCCC(C(=O)O)C(CCCCCC)CCCCCCCCC.
What is the InChIKey of 2-decyl-3-hexyldodecanoic acid?
The InChIKey is DEUMCANHLPOUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-4-7-10-13-15-17-19-22-25-27(28(29)30)26(23-20-12-9-6-3)24-21-18-16-14-11-8-5-2/h26-27H,4-25H2,1-3H3,(H,29,30).
What are the key properties of 2-decyl-3-hexyldodecanoic acid?
2-decyl-3-hexyldodecanoic acid has a molecular weight of 424.75 g/mol, XLogP of 9.95, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3-hexyldodecanoic acid is sourced from PubChem (CID 23064818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).