benzoic acid;5,5-dipropylnonane-4,6-diol

C29H44O6 — CID 67159860

IUPACbenzoic acid;5,5-dipropylnonane-4,6-diol
SMILESCCCC(O)C(CCC)(CCC)C(O)CCC.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C15H32O2.2C7H6O2/c1-5-9-13(16)15(11-7-3,12-8-4)14(17)10-6-2;2*8-7(9)6-4-2-1-3-5-6/h13-14,16-17H,5-12H2,1-4H3;2*1-5H,(H,8,9)
InChIKeyOBJIFTZIPCYCRN-UHFFFAOYSA-N
MW488.67 g/mol
LogP6.66
Rot. Bonds12

About benzoic acid;5,5-dipropylnonane-4,6-diol

benzoic acid;5,5-dipropylnonane-4,6-diol (PubChem CID 67159860) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is benzoic acid;5,5-dipropylnonane-4,6-diol.

Molecular Properties

Compound Namebenzoic acid;5,5-dipropylnonane-4,6-diol
PubChem CID67159860
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Namebenzoic acid;5,5-dipropylnonane-4,6-diol
SMILESCCCC(O)C(CCC)(CCC)C(O)CCC.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C15H32O2.2C7H6O2/c1-5-9-13(16)15(11-7-3,12-8-4)14(17)10-6-2;2*8-7(9)6-4-2-1-3-5-6/h13-14,16-17H,5-12H2,1-4H3;2*1-5H,(H,8,9)
InChIKeyOBJIFTZIPCYCRN-UHFFFAOYSA-N
XLogP6.66
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;5,5-dipropylnonane-4,6-diol?
The IUPAC name of benzoic acid;5,5-dipropylnonane-4,6-diol (CID 67159860) is benzoic acid;5,5-dipropylnonane-4,6-diol.
What is the SMILES notation for benzoic acid;5,5-dipropylnonane-4,6-diol?
The canonical SMILES for benzoic acid;5,5-dipropylnonane-4,6-diol is CCCC(O)C(CCC)(CCC)C(O)CCC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;5,5-dipropylnonane-4,6-diol?
The InChIKey is OBJIFTZIPCYCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O2.2C7H6O2/c1-5-9-13(16)15(11-7-3,12-8-4)14(17)10-6-2;2*8-7(9)6-4-2-1-3-5-6/h13-14,16-17H,5-12H2,1-4H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;5,5-dipropylnonane-4,6-diol?
benzoic acid;5,5-dipropylnonane-4,6-diol has a molecular weight of 488.67 g/mol, XLogP of 6.66, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;5,5-dipropylnonane-4,6-diol is sourced from PubChem (CID 67159860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).