7-methyloctanoic acid;nonanoic acid

C18H36O4 — CID 159973040

IUPAC7-methyloctanoic acid;nonanoic acid
SMILESCC(C)CCCCCC(=O)O.CCCCCCCCC(=O)O
InChIInChI=1S/2C9H18O2/c1-8(2)6-4-3-5-7-9(10)11;1-2-3-4-5-6-7-8-9(10)11/h8H,3-7H2,1-2H3,(H,10,11);2-8H2,1H3,(H,10,11)
InChIKeyOEUMGHFRQCDSAA-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.50
Rot. Bonds13

About 7-methyloctanoic acid;nonanoic acid

7-methyloctanoic acid;nonanoic acid (PubChem CID 159973040) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 7-methyloctanoic acid;nonanoic acid.

Molecular Properties

Compound Name7-methyloctanoic acid;nonanoic acid
PubChem CID159973040
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name7-methyloctanoic acid;nonanoic acid
SMILESCC(C)CCCCCC(=O)O.CCCCCCCCC(=O)O
InChIInChI=1S/2C9H18O2/c1-8(2)6-4-3-5-7-9(10)11;1-2-3-4-5-6-7-8-9(10)11/h8H,3-7H2,1-2H3,(H,10,11);2-8H2,1H3,(H,10,11)
InChIKeyOEUMGHFRQCDSAA-UHFFFAOYSA-N
XLogP5.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.50
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

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CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
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 7-methyloctanoic acid;nonanoic acid?
The IUPAC name of 7-methyloctanoic acid;nonanoic acid (CID 159973040) is 7-methyloctanoic acid;nonanoic acid.
What is the SMILES notation for 7-methyloctanoic acid;nonanoic acid?
The canonical SMILES for 7-methyloctanoic acid;nonanoic acid is CC(C)CCCCCC(=O)O.CCCCCCCCC(=O)O.
What is the InChIKey of 7-methyloctanoic acid;nonanoic acid?
The InChIKey is OEUMGHFRQCDSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O2/c1-8(2)6-4-3-5-7-9(10)11;1-2-3-4-5-6-7-8-9(10)11/h8H,3-7H2,1-2H3,(H,10,11);2-8H2,1H3,(H,10,11).
What are the key properties of 7-methyloctanoic acid;nonanoic acid?
7-methyloctanoic acid;nonanoic acid has a molecular weight of 316.48 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctanoic acid;nonanoic acid is sourced from PubChem (CID 159973040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).