3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)

C28H42O6 — CID 121293680

IUPAC3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)
SMILESCCCC(O)C(C)C(C)O.CCCc1ccc(C(=O)O)cc1.CCCc1ccc(C(=O)O)cc1
InChIInChI=1S/2C10H12O2.C8H18O2/c2*1-2-3-8-4-6-9(7-5-8)10(11)12;1-4-5-8(10)6(2)7(3)9/h2*4-7H,2-3H2,1H3,(H,11,12);6-10H,4-5H2,1-3H3
InChIKeyBDMVGFSLEZKTCP-UHFFFAOYSA-N
MW474.64 g/mol
LogP5.84
Rot. Bonds10

About 3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)

3-methylheptane-2,4-diol;bis(4-propylbenzoic acid) (PubChem CID 121293680) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 3-methylheptane-2,4-diol;bis(4-propylbenzoic acid).

Molecular Properties

Compound Name3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)
PubChem CID121293680
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)
SMILESCCCC(O)C(C)C(C)O.CCCc1ccc(C(=O)O)cc1.CCCc1ccc(C(=O)O)cc1
InChIInChI=1S/2C10H12O2.C8H18O2/c2*1-2-3-8-4-6-9(7-5-8)10(11)12;1-4-5-8(10)6(2)7(3)9/h2*4-7H,2-3H2,1H3,(H,11,12);6-10H,4-5H2,1-3H3
InChIKeyBDMVGFSLEZKTCP-UHFFFAOYSA-N
XLogP5.84
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;3-methylheptane-2,4-diol
CID 174643934
ethane;4-propylbenzoic acid
CID 91047964
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol
CID 66900175
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228

Frequently Asked Questions

What is the IUPAC name of 3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)?
The IUPAC name of 3-methylheptane-2,4-diol;bis(4-propylbenzoic acid) (CID 121293680) is 3-methylheptane-2,4-diol;bis(4-propylbenzoic acid).
What is the SMILES notation for 3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)?
The canonical SMILES for 3-methylheptane-2,4-diol;bis(4-propylbenzoic acid) is CCCC(O)C(C)C(C)O.CCCc1ccc(C(=O)O)cc1.CCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)?
The InChIKey is BDMVGFSLEZKTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O2.C8H18O2/c2*1-2-3-8-4-6-9(7-5-8)10(11)12;1-4-5-8(10)6(2)7(3)9/h2*4-7H,2-3H2,1H3,(H,11,12);6-10H,4-5H2,1-3H3.
What are the key properties of 3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)?
3-methylheptane-2,4-diol;bis(4-propylbenzoic acid) has a molecular weight of 474.64 g/mol, XLogP of 5.84, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptane-2,4-diol;bis(4-propylbenzoic acid) is sourced from PubChem (CID 121293680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).