6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid

C14H26O5 — CID 87319600

IUPAC6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid
SMILESCC(CCOCCC(C)CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H26O5/c1-11(3-5-13(15)16)7-9-19-10-8-12(2)4-6-14(17)18/h11-12H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPYQHUQFZJLAVIF-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.79
Rot. Bonds12

About 6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid

6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid (PubChem CID 87319600) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid.

Molecular Properties

Compound Name6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid
PubChem CID87319600
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid
SMILESCC(CCOCCC(C)CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H26O5/c1-11(3-5-13(15)16)7-9-19-10-8-12(2)4-6-14(17)18/h11-12H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPYQHUQFZJLAVIF-UHFFFAOYSA-N
XLogP2.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylhexanedioic acid;dihydrobromide
CID 172737269
4,8-dimethylundecanoic acid
CID 25230729
4-methylhexadecanedioic acid;dihydrochloride
CID 89463142
4,8-dimethyldodecanoic acid
CID 5282617
ethane;4-methyloctanoic acid
CID 171811977
7-amino-4-methylheptanoic acid
CID 57310581
4-methyltetradecanoic acid
CID 23454322
4,8,12-trimethylnonadecanoic acid
CID 141295751
6-(diethylamino)-4-methylhexanoic acid
CID 79695206
(2R,4S)-2,4-dimethylheptanedioic acid
CID 177439281
3-(3-methylheptoxy)propanamide
CID 166649066
3-(8-methylnonoxy)propanoic acid
CID 21270829

Frequently Asked Questions

What is the IUPAC name of 6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid?
The IUPAC name of 6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid (CID 87319600) is 6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid.
What is the SMILES notation for 6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid?
The canonical SMILES for 6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid is CC(CCOCCC(C)CCC(=O)O)CCC(=O)O.
What is the InChIKey of 6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid?
The InChIKey is PYQHUQFZJLAVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-11(3-5-13(15)16)7-9-19-10-8-12(2)4-6-14(17)18/h11-12H,3-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid?
6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid is sourced from PubChem (CID 87319600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).