10,10-dihexyl-2-tetradecylhexadecanoic acid

C42H84O2 — CID 141275600

IUPAC10,10-dihexyl-2-tetradecylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCC(CCCCCC)(CCCCCC)CCCCCC)C(=O)O
InChIInChI=1S/C42H84O2/c1-5-9-13-17-18-19-20-21-22-23-25-28-34-40(41(43)44)35-29-26-24-27-33-39-42(36-30-14-10-6-2,37-31-15-11-7-3)38-32-16-12-8-4/h40H,5-39H2,1-4H3,(H,43,44)
InChIKeyLXZPOKJLMSHNCH-UHFFFAOYSA-N
MW621.13 g/mol
LogP15.41
Rot. Bonds37

About 10,10-dihexyl-2-tetradecylhexadecanoic acid

10,10-dihexyl-2-tetradecylhexadecanoic acid (PubChem CID 141275600) has the molecular formula C42H84O2 and a molecular weight of 621.13 g/mol. Its IUPAC name is 10,10-dihexyl-2-tetradecylhexadecanoic acid.

Molecular Properties

Compound Name10,10-dihexyl-2-tetradecylhexadecanoic acid
PubChem CID141275600
Molecular FormulaC42H84O2
Molecular Weight621.13 g/mol
Exact Mass620.65
IUPAC Name10,10-dihexyl-2-tetradecylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCC(CCCCCC)(CCCCCC)CCCCCC)C(=O)O
InChIInChI=1S/C42H84O2/c1-5-9-13-17-18-19-20-21-22-23-25-28-34-40(41(43)44)35-29-26-24-27-33-39-42(36-30-14-10-6-2,37-31-15-11-7-3)38-32-16-12-8-4/h40H,5-39H2,1-4H3,(H,43,44)
InChIKeyLXZPOKJLMSHNCH-UHFFFAOYSA-N
XLogP15.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.13
LogP ≤ 515.41
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-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
2-undecyltridecanoic acid;hydrate
CID 162315261

Frequently Asked Questions

What is the IUPAC name of 10,10-dihexyl-2-tetradecylhexadecanoic acid?
The IUPAC name of 10,10-dihexyl-2-tetradecylhexadecanoic acid (CID 141275600) is 10,10-dihexyl-2-tetradecylhexadecanoic acid.
What is the SMILES notation for 10,10-dihexyl-2-tetradecylhexadecanoic acid?
The canonical SMILES for 10,10-dihexyl-2-tetradecylhexadecanoic acid is CCCCCCCCCCCCCCC(CCCCCCCC(CCCCCC)(CCCCCC)CCCCCC)C(=O)O.
What is the InChIKey of 10,10-dihexyl-2-tetradecylhexadecanoic acid?
The InChIKey is LXZPOKJLMSHNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84O2/c1-5-9-13-17-18-19-20-21-22-23-25-28-34-40(41(43)44)35-29-26-24-27-33-39-42(36-30-14-10-6-2,37-31-15-11-7-3)38-32-16-12-8-4/h40H,5-39H2,1-4H3,(H,43,44).
What are the key properties of 10,10-dihexyl-2-tetradecylhexadecanoic acid?
10,10-dihexyl-2-tetradecylhexadecanoic acid has a molecular weight of 621.13 g/mol, XLogP of 15.41, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dihexyl-2-tetradecylhexadecanoic acid is sourced from PubChem (CID 141275600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).