acetic acid;2,6-dimethyloctane;hexane;2-methylheptane

C26H58O2 — CID 173300311

IUPACacetic acid;2,6-dimethyloctane;hexane;2-methylheptane
SMILESCC(=O)O.CCC(C)CCCC(C)C.CCCCCC.CCCCCC(C)C
InChIInChI=1S/C10H22.C8H18.C6H14.C2H4O2/c1-5-10(4)8-6-7-9(2)3;1-4-5-6-7-8(2)3;1-3-5-6-4-2;1-2(3)4/h9-10H,5-8H2,1-4H3;8H,4-7H2,1-3H3;3-6H2,1-2H3;1H3,(H,3,4)
InChIKeyGOJPJHGULIQYHM-UHFFFAOYSA-N
MW402.75 g/mol
LogP9.76
Rot. Bonds12

About acetic acid;2,6-dimethyloctane;hexane;2-methylheptane

acetic acid;2,6-dimethyloctane;hexane;2-methylheptane (PubChem CID 173300311) has the molecular formula C26H58O2 and a molecular weight of 402.75 g/mol. Its IUPAC name is acetic acid;2,6-dimethyloctane;hexane;2-methylheptane.

Molecular Properties

Compound Nameacetic acid;2,6-dimethyloctane;hexane;2-methylheptane
PubChem CID173300311
Molecular FormulaC26H58O2
Molecular Weight402.75 g/mol
Exact Mass402.44
IUPAC Nameacetic acid;2,6-dimethyloctane;hexane;2-methylheptane
SMILESCC(=O)O.CCC(C)CCCC(C)C.CCCCCC.CCCCCC(C)C
InChIInChI=1S/C10H22.C8H18.C6H14.C2H4O2/c1-5-10(4)8-6-7-9(2)3;1-4-5-6-7-8(2)3;1-3-5-6-4-2;1-2(3)4/h9-10H,5-8H2,1-4H3;8H,4-7H2,1-3H3;3-6H2,1-2H3;1H3,(H,3,4)
InChIKeyGOJPJHGULIQYHM-UHFFFAOYSA-N
XLogP9.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.75
LogP ≤ 59.76
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

2-methyldecane;3-methylheptane;3-methylundecane
CID 91314766
2-methylnonadecane;propan-2-one
CID 141405407
2,6,10,15,19-pentamethylhenicosane
CID 6428617
2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6-dimethylundecane
CID 28453
2-methylheptane;propan-2-ol;propan-2-one
CID 175261137
3,7,15-trimethylnonacosane
CID 6430417
2,6,13-trimethylpentadecane
CID 123742386
2,6-dimethylicosane
CID 54262109
2,6-dimethyltriacontane
CID 526581
2,6,10-trimethyldocosane
CID 175986851
3,9,13,27-tetramethylhentetracontane
CID 6430636

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,6-dimethyloctane;hexane;2-methylheptane?
The IUPAC name of acetic acid;2,6-dimethyloctane;hexane;2-methylheptane (CID 173300311) is acetic acid;2,6-dimethyloctane;hexane;2-methylheptane.
What is the SMILES notation for acetic acid;2,6-dimethyloctane;hexane;2-methylheptane?
The canonical SMILES for acetic acid;2,6-dimethyloctane;hexane;2-methylheptane is CC(=O)O.CCC(C)CCCC(C)C.CCCCCC.CCCCCC(C)C.
What is the InChIKey of acetic acid;2,6-dimethyloctane;hexane;2-methylheptane?
The InChIKey is GOJPJHGULIQYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.C8H18.C6H14.C2H4O2/c1-5-10(4)8-6-7-9(2)3;1-4-5-6-7-8(2)3;1-3-5-6-4-2;1-2(3)4/h9-10H,5-8H2,1-4H3;8H,4-7H2,1-3H3;3-6H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,6-dimethyloctane;hexane;2-methylheptane?
acetic acid;2,6-dimethyloctane;hexane;2-methylheptane has a molecular weight of 402.75 g/mol, XLogP of 9.76, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,6-dimethyloctane;hexane;2-methylheptane is sourced from PubChem (CID 173300311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).