hexane-2,4-diol;bis(4-hexylbenzoic acid)

C32H50O6 — CID 121293587

IUPAChexane-2,4-diol;bis(4-hexylbenzoic acid)
SMILESCCC(O)CC(C)O.CCCCCCc1ccc(C(=O)O)cc1.CCCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/2C13H18O2.C6H14O2/c2*1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15;1-3-6(8)4-5(2)7/h2*7-10H,2-6H2,1H3,(H,14,15);5-8H,3-4H2,1-2H3
InChIKeyZJJQJXXXWDPKJQ-UHFFFAOYSA-N
MW530.75 g/mol
LogP7.54
Rot. Bonds15

About hexane-2,4-diol;bis(4-hexylbenzoic acid)

hexane-2,4-diol;bis(4-hexylbenzoic acid) (PubChem CID 121293587) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is hexane-2,4-diol;bis(4-hexylbenzoic acid).

Molecular Properties

Compound Namehexane-2,4-diol;bis(4-hexylbenzoic acid)
PubChem CID121293587
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Namehexane-2,4-diol;bis(4-hexylbenzoic acid)
SMILESCCC(O)CC(C)O.CCCCCCc1ccc(C(=O)O)cc1.CCCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/2C13H18O2.C6H14O2/c2*1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15;1-3-6(8)4-5(2)7/h2*7-10H,2-6H2,1H3,(H,14,15);5-8H,3-4H2,1-2H3
InChIKeyZJJQJXXXWDPKJQ-UHFFFAOYSA-N
XLogP7.54
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
4-(4-dodecylphenyl)benzoic acid
CID 3092136
bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol
CID 66900175
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(6-hexoxyheptyl)benzoic acid
CID 139683133
4-(6-methylheptyl)benzoic acid
CID 70349425

Frequently Asked Questions

What is the IUPAC name of hexane-2,4-diol;bis(4-hexylbenzoic acid)?
The IUPAC name of hexane-2,4-diol;bis(4-hexylbenzoic acid) (CID 121293587) is hexane-2,4-diol;bis(4-hexylbenzoic acid).
What is the SMILES notation for hexane-2,4-diol;bis(4-hexylbenzoic acid)?
The canonical SMILES for hexane-2,4-diol;bis(4-hexylbenzoic acid) is CCC(O)CC(C)O.CCCCCCc1ccc(C(=O)O)cc1.CCCCCCc1ccc(C(=O)O)cc1.
What is the InChIKey of hexane-2,4-diol;bis(4-hexylbenzoic acid)?
The InChIKey is ZJJQJXXXWDPKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18O2.C6H14O2/c2*1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15;1-3-6(8)4-5(2)7/h2*7-10H,2-6H2,1H3,(H,14,15);5-8H,3-4H2,1-2H3.
What are the key properties of hexane-2,4-diol;bis(4-hexylbenzoic acid)?
hexane-2,4-diol;bis(4-hexylbenzoic acid) has a molecular weight of 530.75 g/mol, XLogP of 7.54, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-2,4-diol;bis(4-hexylbenzoic acid) is sourced from PubChem (CID 121293587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).