benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol

C36H58O6 — CID 173490087

IUPACbenzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol
SMILESC=CC(CCCC)CC(CC)CCCC.CCCC(O)CC(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C15H30.2C7H6O2.C7H16O2/c1-5-9-11-14(7-3)13-15(8-4)12-10-6-2;2*8-7(9)6-4-2-1-3-5-6;1-3-4-7(9)5-6(2)8/h7,14-15H,3,5-6,8-13H2,1-2,4H3;2*1-5H,(H,8,9);6-9H,3-5H2,1-2H3
InChIKeyBJWBVEDNJDMAHI-UHFFFAOYSA-N
MW586.85 g/mol
LogP9.27
Rot. Bonds16

About benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol

benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol (PubChem CID 173490087) has the molecular formula C36H58O6 and a molecular weight of 586.85 g/mol. Its IUPAC name is benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol.

Molecular Properties

Compound Namebenzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol
PubChem CID173490087
Molecular FormulaC36H58O6
Molecular Weight586.85 g/mol
Exact Mass586.42
IUPAC Namebenzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol
SMILESC=CC(CCCC)CC(CC)CCCC.CCCC(O)CC(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C15H30.2C7H6O2.C7H16O2/c1-5-9-11-14(7-3)13-15(8-4)12-10-6-2;2*8-7(9)6-4-2-1-3-5-6;1-3-4-7(9)5-6(2)8/h7,14-15H,3,5-6,8-13H2,1-2,4H3;2*1-5H,(H,8,9);6-9H,3-5H2,1-2H3
InChIKeyBJWBVEDNJDMAHI-UHFFFAOYSA-N
XLogP9.27
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.85
LogP ≤ 59.27
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 7015159
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CID 121293587
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CID 63399594
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CID 66896596

Frequently Asked Questions

What is the IUPAC name of benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol?
The IUPAC name of benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol (CID 173490087) is benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol.
What is the SMILES notation for benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol?
The canonical SMILES for benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol is C=CC(CCCC)CC(CC)CCCC.CCCC(O)CC(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol?
The InChIKey is BJWBVEDNJDMAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30.2C7H6O2.C7H16O2/c1-5-9-11-14(7-3)13-15(8-4)12-10-6-2;2*8-7(9)6-4-2-1-3-5-6;1-3-4-7(9)5-6(2)8/h7,14-15H,3,5-6,8-13H2,1-2,4H3;2*1-5H,(H,8,9);6-9H,3-5H2,1-2H3.
What are the key properties of benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol?
benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol has a molecular weight of 586.85 g/mol, XLogP of 9.27, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;5-ethenyl-7-ethylundecane;heptane-2,4-diol is sourced from PubChem (CID 173490087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).