ethane;4-methyloctanoic acid

C11H24O2 — CID 171811977

IUPACethane;4-methyloctanoic acid
SMILESCC.CCCCC(C)CCC(=O)O
InChIInChI=1S/C9H18O2.C2H6/c1-3-4-5-8(2)6-7-9(10)11;1-2/h8H,3-7H2,1-2H3,(H,10,11);1-2H3
InChIKeyUDDOXPGPCBQPPS-UHFFFAOYSA-N
MW188.31 g/mol
LogP3.70
Rot. Bonds6

About ethane;4-methyloctanoic acid

ethane;4-methyloctanoic acid (PubChem CID 171811977) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is ethane;4-methyloctanoic acid.

Molecular Properties

Compound Nameethane;4-methyloctanoic acid
PubChem CID171811977
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Nameethane;4-methyloctanoic acid
SMILESCC.CCCCC(C)CCC(=O)O
InChIInChI=1S/C9H18O2.C2H6/c1-3-4-5-8(2)6-7-9(10)11;1-2/h8H,3-7H2,1-2H3,(H,10,11);1-2H3
InChIKeyUDDOXPGPCBQPPS-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4,8-dimethyldodecanoic acid
CID 5282617
4-methyloctanoic acid;nonanoic acid
CID 161166549
4-methyltetradecanoic acid
CID 23454322
4,8,12-trimethylnonadecanoic acid
CID 141295751
4,8-dimethylundecanoic acid
CID 25230729
deuterio 4-methyloctanoate
CID 175688487
(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyloctanoic acid?
The IUPAC name of ethane;4-methyloctanoic acid (CID 171811977) is ethane;4-methyloctanoic acid.
What is the SMILES notation for ethane;4-methyloctanoic acid?
The canonical SMILES for ethane;4-methyloctanoic acid is CC.CCCCC(C)CCC(=O)O.
What is the InChIKey of ethane;4-methyloctanoic acid?
The InChIKey is UDDOXPGPCBQPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C2H6/c1-3-4-5-8(2)6-7-9(10)11;1-2/h8H,3-7H2,1-2H3,(H,10,11);1-2H3.
What are the key properties of ethane;4-methyloctanoic acid?
ethane;4-methyloctanoic acid has a molecular weight of 188.31 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyloctanoic acid is sourced from PubChem (CID 171811977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).