benzoic acid;4-butyloctane-1,4-diol

C26H38O6 — CID 174461448

IUPACbenzoic acid;4-butyloctane-1,4-diol
SMILESCCCCC(O)(CCCC)CCCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C12H26O2.2C7H6O2/c1-3-5-8-12(14,9-6-4-2)10-7-11-13;2*8-7(9)6-4-2-1-3-5-6/h13-14H,3-11H2,1-2H3;2*1-5H,(H,8,9)
InChIKeyBCPZJNJRYGYCDR-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.64
Rot. Bonds11

About benzoic acid;4-butyloctane-1,4-diol

benzoic acid;4-butyloctane-1,4-diol (PubChem CID 174461448) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is benzoic acid;4-butyloctane-1,4-diol.

Molecular Properties

Compound Namebenzoic acid;4-butyloctane-1,4-diol
PubChem CID174461448
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Namebenzoic acid;4-butyloctane-1,4-diol
SMILESCCCCC(O)(CCCC)CCCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C12H26O2.2C7H6O2/c1-3-5-8-12(14,9-6-4-2)10-7-11-13;2*8-7(9)6-4-2-1-3-5-6/h13-14H,3-11H2,1-2H3;2*1-5H,(H,8,9)
InChIKeyBCPZJNJRYGYCDR-UHFFFAOYSA-N
XLogP5.64
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-butyloctane-1,4-diol?
The IUPAC name of benzoic acid;4-butyloctane-1,4-diol (CID 174461448) is benzoic acid;4-butyloctane-1,4-diol.
What is the SMILES notation for benzoic acid;4-butyloctane-1,4-diol?
The canonical SMILES for benzoic acid;4-butyloctane-1,4-diol is CCCCC(O)(CCCC)CCCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-butyloctane-1,4-diol?
The InChIKey is BCPZJNJRYGYCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.2C7H6O2/c1-3-5-8-12(14,9-6-4-2)10-7-11-13;2*8-7(9)6-4-2-1-3-5-6/h13-14H,3-11H2,1-2H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;4-butyloctane-1,4-diol?
benzoic acid;4-butyloctane-1,4-diol has a molecular weight of 446.58 g/mol, XLogP of 5.64, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-butyloctane-1,4-diol is sourced from PubChem (CID 174461448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).