10-butyl-3-hexyl-5-methyltetradecanedioic acid

C25H48O4 — CID 87184650

IUPAC10-butyl-3-hexyl-5-methyltetradecanedioic acid
SMILESCCCCCCC(CC(=O)O)CC(C)CCCCC(CCCC)CCCC(=O)O
InChIInChI=1S/C25H48O4/c1-4-6-8-9-16-23(20-25(28)29)19-21(3)13-10-11-15-22(14-7-5-2)17-12-18-24(26)27/h21-23H,4-20H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyAPSRAKBJLGEREA-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.70
Rot. Bonds21

About 10-butyl-3-hexyl-5-methyltetradecanedioic acid

10-butyl-3-hexyl-5-methyltetradecanedioic acid (PubChem CID 87184650) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 10-butyl-3-hexyl-5-methyltetradecanedioic acid.

Molecular Properties

Compound Name10-butyl-3-hexyl-5-methyltetradecanedioic acid
PubChem CID87184650
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name10-butyl-3-hexyl-5-methyltetradecanedioic acid
SMILESCCCCCCC(CC(=O)O)CC(C)CCCCC(CCCC)CCCC(=O)O
InChIInChI=1S/C25H48O4/c1-4-6-8-9-16-23(20-25(28)29)19-21(3)13-10-11-15-22(14-7-5-2)17-12-18-24(26)27/h21-23H,4-20H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyAPSRAKBJLGEREA-UHFFFAOYSA-N
XLogP7.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.70
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

23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
(11S)-11-methylhexadecanoic acid
CID 162980930
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
8-methylhexadecanoic acid
CID 5312298
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
3-heptylpentanedioic acid
CID 14574131

Frequently Asked Questions

What is the IUPAC name of 10-butyl-3-hexyl-5-methyltetradecanedioic acid?
The IUPAC name of 10-butyl-3-hexyl-5-methyltetradecanedioic acid (CID 87184650) is 10-butyl-3-hexyl-5-methyltetradecanedioic acid.
What is the SMILES notation for 10-butyl-3-hexyl-5-methyltetradecanedioic acid?
The canonical SMILES for 10-butyl-3-hexyl-5-methyltetradecanedioic acid is CCCCCCC(CC(=O)O)CC(C)CCCCC(CCCC)CCCC(=O)O.
What is the InChIKey of 10-butyl-3-hexyl-5-methyltetradecanedioic acid?
The InChIKey is APSRAKBJLGEREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-4-6-8-9-16-23(20-25(28)29)19-21(3)13-10-11-15-22(14-7-5-2)17-12-18-24(26)27/h21-23H,4-20H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 10-butyl-3-hexyl-5-methyltetradecanedioic acid?
10-butyl-3-hexyl-5-methyltetradecanedioic acid has a molecular weight of 412.66 g/mol, XLogP of 7.70, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-3-hexyl-5-methyltetradecanedioic acid is sourced from PubChem (CID 87184650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).