benzoic acid;dec-1-ene-4,6-diol

C24H32O6 — CID 68742296

IUPACbenzoic acid;dec-1-ene-4,6-diol
SMILESC=CCC(O)CC(O)CCCC.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H20O2.2C7H6O2/c1-3-5-7-10(12)8-9(11)6-4-2;2*8-7(9)6-4-2-1-3-5-6/h4,9-12H,2-3,5-8H2,1H3;2*1-5H,(H,8,9)
InChIKeyBDCGCKJCKFCJRO-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.63
Rot. Bonds9

About benzoic acid;dec-1-ene-4,6-diol

benzoic acid;dec-1-ene-4,6-diol (PubChem CID 68742296) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is benzoic acid;dec-1-ene-4,6-diol.

Molecular Properties

Compound Namebenzoic acid;dec-1-ene-4,6-diol
PubChem CID68742296
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Namebenzoic acid;dec-1-ene-4,6-diol
SMILESC=CCC(O)CC(O)CCCC.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H20O2.2C7H6O2/c1-3-5-7-10(12)8-9(11)6-4-2;2*8-7(9)6-4-2-1-3-5-6/h4,9-12H,2-3,5-8H2,1H3;2*1-5H,(H,8,9)
InChIKeyBDCGCKJCKFCJRO-UHFFFAOYSA-N
XLogP4.63
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 173490078
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CID 141252032
1,1-diphenylheptan-3-ol
CID 132530442
N'-[(4S)-undec-1-en-4-yl]benzohydrazide
CID 142708092
3-hydroxy-1-phenyloctan-1-one
CID 11127809
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Frequently Asked Questions

What is the IUPAC name of benzoic acid;dec-1-ene-4,6-diol?
The IUPAC name of benzoic acid;dec-1-ene-4,6-diol (CID 68742296) is benzoic acid;dec-1-ene-4,6-diol.
What is the SMILES notation for benzoic acid;dec-1-ene-4,6-diol?
The canonical SMILES for benzoic acid;dec-1-ene-4,6-diol is C=CCC(O)CC(O)CCCC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;dec-1-ene-4,6-diol?
The InChIKey is BDCGCKJCKFCJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.2C7H6O2/c1-3-5-7-10(12)8-9(11)6-4-2;2*8-7(9)6-4-2-1-3-5-6/h4,9-12H,2-3,5-8H2,1H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;dec-1-ene-4,6-diol?
benzoic acid;dec-1-ene-4,6-diol has a molecular weight of 416.51 g/mol, XLogP of 4.63, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;dec-1-ene-4,6-diol is sourced from PubChem (CID 68742296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).