bis(hexanoic acid);3-methylpentane-1,5-diol

C18H38O6 — CID 87072933

IUPACbis(hexanoic acid);3-methylpentane-1,5-diol
SMILESCC(CCO)CCO.CCCCCC(=O)O.CCCCCC(=O)O
InChIInChI=1S/C6H14O2.2C6H12O2/c1-6(2-4-7)3-5-8;2*1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3;2*2-5H2,1H3,(H,7,8)
InChIKeyUGYMDXOCIPFAKD-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.69
Rot. Bonds12

About bis(hexanoic acid);3-methylpentane-1,5-diol

bis(hexanoic acid);3-methylpentane-1,5-diol (PubChem CID 87072933) has the molecular formula C18H38O6 and a molecular weight of 350.50 g/mol. Its IUPAC name is bis(hexanoic acid);3-methylpentane-1,5-diol.

Molecular Properties

Compound Namebis(hexanoic acid);3-methylpentane-1,5-diol
PubChem CID87072933
Molecular FormulaC18H38O6
Molecular Weight350.50 g/mol
Exact Mass350.27
IUPAC Namebis(hexanoic acid);3-methylpentane-1,5-diol
SMILESCC(CCO)CCO.CCCCCC(=O)O.CCCCCC(=O)O
InChIInChI=1S/C6H14O2.2C6H12O2/c1-6(2-4-7)3-5-8;2*1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3;2*2-5H2,1H3,(H,7,8)
InChIKeyUGYMDXOCIPFAKD-UHFFFAOYSA-N
XLogP3.69
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;12-methyloctadecanoic acid
CID 174615141
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(11S)-11-methylhexadecanoic acid
CID 162980930
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
butane-1,3-diol;bis(octadecanoic acid)
CID 161005414
4-methyloctanoic acid;nonanoic acid
CID 161166549

Frequently Asked Questions

What is the IUPAC name of bis(hexanoic acid);3-methylpentane-1,5-diol?
The IUPAC name of bis(hexanoic acid);3-methylpentane-1,5-diol (CID 87072933) is bis(hexanoic acid);3-methylpentane-1,5-diol.
What is the SMILES notation for bis(hexanoic acid);3-methylpentane-1,5-diol?
The canonical SMILES for bis(hexanoic acid);3-methylpentane-1,5-diol is CC(CCO)CCO.CCCCCC(=O)O.CCCCCC(=O)O.
What is the InChIKey of bis(hexanoic acid);3-methylpentane-1,5-diol?
The InChIKey is UGYMDXOCIPFAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.2C6H12O2/c1-6(2-4-7)3-5-8;2*1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3;2*2-5H2,1H3,(H,7,8).
What are the key properties of bis(hexanoic acid);3-methylpentane-1,5-diol?
bis(hexanoic acid);3-methylpentane-1,5-diol has a molecular weight of 350.50 g/mol, XLogP of 3.69, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexanoic acid);3-methylpentane-1,5-diol is sourced from PubChem (CID 87072933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).