benzene;benzoic acid;octane-1,1-diol

C42H48O10 — CID 174496266

IUPACbenzene;benzoic acid;octane-1,1-diol
SMILESCCCCCCCC(O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.c1ccccc1
InChIInChI=1S/C8H18O2.4C7H6O2.C6H6/c1-2-3-4-5-6-7-8(9)10;4*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h8-10H,2-7H2,1H3;4*1-5H,(H,8,9);1-6H
InChIKeyWHJUTDQKYJVDAA-UHFFFAOYSA-N
MW712.84 g/mol
LogP8.88
Rot. Bonds10

About benzene;benzoic acid;octane-1,1-diol

benzene;benzoic acid;octane-1,1-diol (PubChem CID 174496266) has the molecular formula C42H48O10 and a molecular weight of 712.84 g/mol. Its IUPAC name is benzene;benzoic acid;octane-1,1-diol.

Molecular Properties

Compound Namebenzene;benzoic acid;octane-1,1-diol
PubChem CID174496266
Molecular FormulaC42H48O10
Molecular Weight712.84 g/mol
Exact Mass712.32
IUPAC Namebenzene;benzoic acid;octane-1,1-diol
SMILESCCCCCCCC(O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.c1ccccc1
InChIInChI=1S/C8H18O2.4C7H6O2.C6H6/c1-2-3-4-5-6-7-8(9)10;4*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h8-10H,2-7H2,1H3;4*1-5H,(H,8,9);1-6H
InChIKeyWHJUTDQKYJVDAA-UHFFFAOYSA-N
XLogP8.88
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 58.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;benzoic acid;octane-1,1-diol?
The IUPAC name of benzene;benzoic acid;octane-1,1-diol (CID 174496266) is benzene;benzoic acid;octane-1,1-diol.
What is the SMILES notation for benzene;benzoic acid;octane-1,1-diol?
The canonical SMILES for benzene;benzoic acid;octane-1,1-diol is CCCCCCCC(O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;benzoic acid;octane-1,1-diol?
The InChIKey is WHJUTDQKYJVDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.4C7H6O2.C6H6/c1-2-3-4-5-6-7-8(9)10;4*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h8-10H,2-7H2,1H3;4*1-5H,(H,8,9);1-6H.
What are the key properties of benzene;benzoic acid;octane-1,1-diol?
benzene;benzoic acid;octane-1,1-diol has a molecular weight of 712.84 g/mol, XLogP of 8.88, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzoic acid;octane-1,1-diol is sourced from PubChem (CID 174496266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).