(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)

C27H40O6 — CID 121293611

IUPAC(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
SMILESCCCc1ccc(C(=O)O)cc1.CCCc1ccc(C(=O)O)cc1.CC[C@H](O)C[C@@H](O)CC
InChIInChI=1S/2C10H12O2.C7H16O2/c2*1-2-3-8-4-6-9(7-5-8)10(11)12;1-3-6(8)5-7(9)4-2/h2*4-7H,2-3H2,1H3,(H,11,12);6-9H,3-5H2,1-2H3/t;;6-,7-/m..0/s1
InChIKeyUZISNZLRGMEYJV-AVEXLEHGSA-N
MW460.61 g/mol
LogP5.59
Rot. Bonds10

About (3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)

(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid) (PubChem CID 121293611) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is (3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid).

Molecular Properties

Compound Name(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
PubChem CID121293611
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
SMILESCCCc1ccc(C(=O)O)cc1.CCCc1ccc(C(=O)O)cc1.CC[C@H](O)C[C@@H](O)CC
InChIInChI=1S/2C10H12O2.C7H16O2/c2*1-2-3-8-4-6-9(7-5-8)10(11)12;1-3-6(8)5-7(9)4-2/h2*4-7H,2-3H2,1H3,(H,11,12);6-9H,3-5H2,1-2H3/t;;6-,7-/m..0/s1
InChIKeyUZISNZLRGMEYJV-AVEXLEHGSA-N
XLogP5.59
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
ethane;4-propylbenzoic acid
CID 91047964
hexane-2,4-diol;bis(4-hexylbenzoic acid)
CID 121293587
3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)
CID 121293680
bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol
CID 66900175
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767
benzenesulfonic acid;benzoic acid;heptane-3,5-diol
CID 90416494
4-(2-chlorobutyl)benzoic acid
CID 82161732
benzoic acid;2,2-dimethylheptane-3,5-diol
CID 66896604
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)?
The IUPAC name of (3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid) (CID 121293611) is (3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid).
What is the SMILES notation for (3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)?
The canonical SMILES for (3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid) is CCCc1ccc(C(=O)O)cc1.CCCc1ccc(C(=O)O)cc1.CC[C@H](O)C[C@@H](O)CC.
What is the InChIKey of (3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)?
The InChIKey is UZISNZLRGMEYJV-AVEXLEHGSA-N. The full InChI is InChI=1S/2C10H12O2.C7H16O2/c2*1-2-3-8-4-6-9(7-5-8)10(11)12;1-3-6(8)5-7(9)4-2/h2*4-7H,2-3H2,1H3,(H,11,12);6-9H,3-5H2,1-2H3/t;;6-,7-/m..0/s1.
What are the key properties of (3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)?
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid) has a molecular weight of 460.61 g/mol, XLogP of 5.59, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid) is sourced from PubChem (CID 121293611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).