(2R)-2-(2-methyloctyl)hexadecanoic acid

C25H50O2 — CID 174649727

IUPAC(2R)-2-(2-methyloctyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCC[C@H](CC(C)CCCCCC)C(=O)O
InChIInChI=1S/C25H50O2/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-24(25(26)27)22-23(3)20-18-9-7-5-2/h23-24H,4-22H2,1-3H3,(H,26,27)/t23?,24-/m1/s1
InChIKeyLXMQRZNNOCASTQ-XMMISQBUSA-N
MW382.67 g/mol
LogP8.77
Rot. Bonds21

About (2R)-2-(2-methyloctyl)hexadecanoic acid

(2R)-2-(2-methyloctyl)hexadecanoic acid (PubChem CID 174649727) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is (2R)-2-(2-methyloctyl)hexadecanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-methyloctyl)hexadecanoic acid
PubChem CID174649727
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Name(2R)-2-(2-methyloctyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCC[C@H](CC(C)CCCCCC)C(=O)O
InChIInChI=1S/C25H50O2/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-24(25(26)27)22-23(3)20-18-9-7-5-2/h23-24H,4-22H2,1-3H3,(H,26,27)/t23?,24-/m1/s1
InChIKeyLXMQRZNNOCASTQ-XMMISQBUSA-N
XLogP8.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.77
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-butyl-4-methylundecanoic acid
CID 170848284
2-heptyl-4-methylhexadecanedioic acid
CID 174745209
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid
CID 174875304
2-hexadecyl-8-methylicosanoic acid
CID 87355804
2-hexylpentacosanoic acid
CID 158257677
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-nonylpentadecanoic acid
CID 139605044
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
(2S)-2-heptyldecanoic acid
CID 171991627

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methyloctyl)hexadecanoic acid?
The IUPAC name of (2R)-2-(2-methyloctyl)hexadecanoic acid (CID 174649727) is (2R)-2-(2-methyloctyl)hexadecanoic acid.
What is the SMILES notation for (2R)-2-(2-methyloctyl)hexadecanoic acid?
The canonical SMILES for (2R)-2-(2-methyloctyl)hexadecanoic acid is CCCCCCCCCCCCCC[C@H](CC(C)CCCCCC)C(=O)O.
What is the InChIKey of (2R)-2-(2-methyloctyl)hexadecanoic acid?
The InChIKey is LXMQRZNNOCASTQ-XMMISQBUSA-N. The full InChI is InChI=1S/C25H50O2/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-24(25(26)27)22-23(3)20-18-9-7-5-2/h23-24H,4-22H2,1-3H3,(H,26,27)/t23?,24-/m1/s1.
What are the key properties of (2R)-2-(2-methyloctyl)hexadecanoic acid?
(2R)-2-(2-methyloctyl)hexadecanoic acid has a molecular weight of 382.67 g/mol, XLogP of 8.77, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methyloctyl)hexadecanoic acid is sourced from PubChem (CID 174649727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).