1-chloropentane;16-methylheptadecanoic acid

C23H47ClO2 — CID 87377913

IUPAC1-chloropentane;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCl
InChIInChI=1S/C18H36O2.C5H11Cl/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-3-4-5-6/h17H,3-16H2,1-2H3,(H,19,20);2-5H2,1H3
InChIKeyLBIDMJCNLWHJBU-UHFFFAOYSA-N
MW391.08 g/mol
LogP8.60
Rot. Bonds18

About 1-chloropentane;16-methylheptadecanoic acid

1-chloropentane;16-methylheptadecanoic acid (PubChem CID 87377913) has the molecular formula C23H47ClO2 and a molecular weight of 391.08 g/mol. Its IUPAC name is 1-chloropentane;16-methylheptadecanoic acid.

Molecular Properties

Compound Name1-chloropentane;16-methylheptadecanoic acid
PubChem CID87377913
Molecular FormulaC23H47ClO2
Molecular Weight391.08 g/mol
Exact Mass390.33
IUPAC Name1-chloropentane;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCl
InChIInChI=1S/C18H36O2.C5H11Cl/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-3-4-5-6/h17H,3-16H2,1-2H3,(H,19,20);2-5H2,1H3
InChIKeyLBIDMJCNLWHJBU-UHFFFAOYSA-N
XLogP8.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.08
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
1-chloropentane;decanoic acid
CID 174719935
1-chloropentane;tetracosanoic acid
CID 174847534
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
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
azane;16-methylheptadecanoic acid
CID 161380406

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;16-methylheptadecanoic acid?
The IUPAC name of 1-chloropentane;16-methylheptadecanoic acid (CID 87377913) is 1-chloropentane;16-methylheptadecanoic acid.
What is the SMILES notation for 1-chloropentane;16-methylheptadecanoic acid?
The canonical SMILES for 1-chloropentane;16-methylheptadecanoic acid is CC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCl.
What is the InChIKey of 1-chloropentane;16-methylheptadecanoic acid?
The InChIKey is LBIDMJCNLWHJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C5H11Cl/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-3-4-5-6/h17H,3-16H2,1-2H3,(H,19,20);2-5H2,1H3.
What are the key properties of 1-chloropentane;16-methylheptadecanoic acid?
1-chloropentane;16-methylheptadecanoic acid has a molecular weight of 391.08 g/mol, XLogP of 8.60, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;16-methylheptadecanoic acid is sourced from PubChem (CID 87377913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).