2-ethyloctanoic acid;hexakis(hexane)

C46H104O2 — CID 173225823

IUPAC2-ethyloctanoic acid;hexakis(hexane)
SMILESCCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCCC(CC)C(=O)O
InChIInChI=1S/C10H20O2.6C6H14/c1-3-5-6-7-8-9(4-2)10(11)12;6*1-3-5-6-4-2/h9H,3-8H2,1-2H3,(H,11,12);6*3-6H2,1-2H3
InChIKeyIMPAHYDVPYSEQX-UHFFFAOYSA-N
MW689.34 g/mol
LogP18.59
Rot. Bonds25

About 2-ethyloctanoic acid;hexakis(hexane)

2-ethyloctanoic acid;hexakis(hexane) (PubChem CID 173225823) has the molecular formula C46H104O2 and a molecular weight of 689.34 g/mol. Its IUPAC name is 2-ethyloctanoic acid;hexakis(hexane).

Molecular Properties

Compound Name2-ethyloctanoic acid;hexakis(hexane)
PubChem CID173225823
Molecular FormulaC46H104O2
Molecular Weight689.34 g/mol
Exact Mass688.80
IUPAC Name2-ethyloctanoic acid;hexakis(hexane)
SMILESCCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCCC(CC)C(=O)O
InChIInChI=1S/C10H20O2.6C6H14/c1-3-5-6-7-8-9(4-2)10(11)12;6*1-3-5-6-4-2/h9H,3-8H2,1-2H3,(H,11,12);6*3-6H2,1-2H3
InChIKeyIMPAHYDVPYSEQX-UHFFFAOYSA-N
XLogP18.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.34
LogP ≤ 518.59
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

(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethylhexanoic acid;hexadecane
CID 174408772
2,9-diethyltetradecanoic acid
CID 174910450
2-hexylnonanoic acid
CID 18521424
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-dodecyldotriacontanoic acid
CID 90853745
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-ethyloctanoic acid;hexakis(hexane)?
The IUPAC name of 2-ethyloctanoic acid;hexakis(hexane) (CID 173225823) is 2-ethyloctanoic acid;hexakis(hexane).
What is the SMILES notation for 2-ethyloctanoic acid;hexakis(hexane)?
The canonical SMILES for 2-ethyloctanoic acid;hexakis(hexane) is CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCCC(CC)C(=O)O.
What is the InChIKey of 2-ethyloctanoic acid;hexakis(hexane)?
The InChIKey is IMPAHYDVPYSEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.6C6H14/c1-3-5-6-7-8-9(4-2)10(11)12;6*1-3-5-6-4-2/h9H,3-8H2,1-2H3,(H,11,12);6*3-6H2,1-2H3.
What are the key properties of 2-ethyloctanoic acid;hexakis(hexane)?
2-ethyloctanoic acid;hexakis(hexane) has a molecular weight of 689.34 g/mol, XLogP of 18.59, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyloctanoic acid;hexakis(hexane) is sourced from PubChem (CID 173225823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).