benzoic acid;6-methylheptane-1,6-diol

C22H30O6 — CID 175023836

IUPACbenzoic acid;6-methylheptane-1,6-diol
SMILESCC(C)(O)CCCCCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H18O2.2C7H6O2/c1-8(2,10)6-4-3-5-7-9;2*8-7(9)6-4-2-1-3-5-6/h9-10H,3-7H2,1-2H3;2*1-5H,(H,8,9)
InChIKeyWWRGSDKMRFRQGS-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.08
Rot. Bonds7

About benzoic acid;6-methylheptane-1,6-diol

benzoic acid;6-methylheptane-1,6-diol (PubChem CID 175023836) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is benzoic acid;6-methylheptane-1,6-diol.

Molecular Properties

Compound Namebenzoic acid;6-methylheptane-1,6-diol
PubChem CID175023836
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Namebenzoic acid;6-methylheptane-1,6-diol
SMILESCC(C)(O)CCCCCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H18O2.2C7H6O2/c1-8(2,10)6-4-3-5-7-9;2*8-7(9)6-4-2-1-3-5-6/h9-10H,3-7H2,1-2H3;2*1-5H,(H,8,9)
InChIKeyWWRGSDKMRFRQGS-UHFFFAOYSA-N
XLogP4.08
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.08
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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;6-methylheptane-1,6-diol?
The IUPAC name of benzoic acid;6-methylheptane-1,6-diol (CID 175023836) is benzoic acid;6-methylheptane-1,6-diol.
What is the SMILES notation for benzoic acid;6-methylheptane-1,6-diol?
The canonical SMILES for benzoic acid;6-methylheptane-1,6-diol is CC(C)(O)CCCCCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;6-methylheptane-1,6-diol?
The InChIKey is WWRGSDKMRFRQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.2C7H6O2/c1-8(2,10)6-4-3-5-7-9;2*8-7(9)6-4-2-1-3-5-6/h9-10H,3-7H2,1-2H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;6-methylheptane-1,6-diol?
benzoic acid;6-methylheptane-1,6-diol has a molecular weight of 390.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;6-methylheptane-1,6-diol is sourced from PubChem (CID 175023836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).