docosanoic acid;2-methylpentadecane

C38H78O2 — CID 161174634

IUPACdocosanoic acid;2-methylpentadecane
SMILESCCCCCCCCCCCCCC(C)C.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C16H34/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h2-21H2,1H3,(H,23,24);16H,4-15H2,1-3H3
InChIKeyURQFUERREMKLLD-UHFFFAOYSA-N
MW567.04 g/mol
LogP14.24
Rot. Bonds32

About docosanoic acid;2-methylpentadecane

docosanoic acid;2-methylpentadecane (PubChem CID 161174634) has the molecular formula C38H78O2 and a molecular weight of 567.04 g/mol. Its IUPAC name is docosanoic acid;2-methylpentadecane.

Molecular Properties

Compound Namedocosanoic acid;2-methylpentadecane
PubChem CID161174634
Molecular FormulaC38H78O2
Molecular Weight567.04 g/mol
Exact Mass566.60
IUPAC Namedocosanoic acid;2-methylpentadecane
SMILESCCCCCCCCCCCCCC(C)C.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C16H34/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h2-21H2,1H3,(H,23,24);16H,4-15H2,1-3H3
InChIKeyURQFUERREMKLLD-UHFFFAOYSA-N
XLogP14.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.04
LogP ≤ 514.24
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

16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
icosan-9-ol;16-methylheptadecanoic acid
CID 159681900
4-methylpentanoic acid;octanoic acid
CID 88696485
16-methylheptadecanoic acid
CID 87200881
2-methylheptadecanoic acid;16-methylheptadecanoic acid
CID 158902500
1-chloropentane;16-methylheptadecanoic acid
CID 87377913
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;2-methylpentadecane?
The IUPAC name of docosanoic acid;2-methylpentadecane (CID 161174634) is docosanoic acid;2-methylpentadecane.
What is the SMILES notation for docosanoic acid;2-methylpentadecane?
The canonical SMILES for docosanoic acid;2-methylpentadecane is CCCCCCCCCCCCCC(C)C.CCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of docosanoic acid;2-methylpentadecane?
The InChIKey is URQFUERREMKLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C16H34/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h2-21H2,1H3,(H,23,24);16H,4-15H2,1-3H3.
What are the key properties of docosanoic acid;2-methylpentadecane?
docosanoic acid;2-methylpentadecane has a molecular weight of 567.04 g/mol, XLogP of 14.24, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;2-methylpentadecane is sourced from PubChem (CID 161174634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).