benzoic acid;hexan-1-ol

C20H26O5 — CID 163447913

IUPACbenzoic acid;hexan-1-ol
SMILESCCCCCCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C6H14O/c2*8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6-7/h2*1-5H,(H,8,9);7H,2-6H2,1H3
InChIKeyBEBOLOHSABKAJY-UHFFFAOYSA-N
MW346.42 g/mol
LogP4.33
Rot. Bonds6

About benzoic acid;hexan-1-ol

benzoic acid;hexan-1-ol (PubChem CID 163447913) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is benzoic acid;hexan-1-ol.

Molecular Properties

Compound Namebenzoic acid;hexan-1-ol
PubChem CID163447913
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namebenzoic acid;hexan-1-ol
SMILESCCCCCCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C6H14O/c2*8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6-7/h2*1-5H,(H,8,9);7H,2-6H2,1H3
InChIKeyBEBOLOHSABKAJY-UHFFFAOYSA-N
XLogP4.33
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;4-butyloctane-1,4-diol
CID 174461448
benzoic acid;tetradecylphosphane
CID 175118977
benzoic acid;octan-2-one
CID 174815510
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
benzoic acid;1-pentoxypentane
CID 70815519
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
sodium;benzoic acid;octan-1-one
CID 174690218
diphenylmethanone;heptanal;heptan-1-ol
CID 158829151
hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid
CID 174402380

Frequently Asked Questions

What is the IUPAC name of benzoic acid;hexan-1-ol?
The IUPAC name of benzoic acid;hexan-1-ol (CID 163447913) is benzoic acid;hexan-1-ol.
What is the SMILES notation for benzoic acid;hexan-1-ol?
The canonical SMILES for benzoic acid;hexan-1-ol is CCCCCCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;hexan-1-ol?
The InChIKey is BEBOLOHSABKAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C6H14O/c2*8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6-7/h2*1-5H,(H,8,9);7H,2-6H2,1H3.
What are the key properties of benzoic acid;hexan-1-ol?
benzoic acid;hexan-1-ol has a molecular weight of 346.42 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;hexan-1-ol is sourced from PubChem (CID 163447913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).