benzoic acid;4-propylheptane-3,5-diol

C24H34O6 — CID 66896596

IUPACbenzoic acid;4-propylheptane-3,5-diol
SMILESCCCC(C(O)CC)C(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H22O2.2C7H6O2/c1-4-7-8(9(11)5-2)10(12)6-3;2*8-7(9)6-4-2-1-3-5-6/h8-12H,4-7H2,1-3H3;2*1-5H,(H,8,9)
InChIKeyXXNPIFBXZGWFIW-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.71
Rot. Bonds8

About benzoic acid;4-propylheptane-3,5-diol

benzoic acid;4-propylheptane-3,5-diol (PubChem CID 66896596) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is benzoic acid;4-propylheptane-3,5-diol.

Molecular Properties

Compound Namebenzoic acid;4-propylheptane-3,5-diol
PubChem CID66896596
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Namebenzoic acid;4-propylheptane-3,5-diol
SMILESCCCC(C(O)CC)C(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H22O2.2C7H6O2/c1-4-7-8(9(11)5-2)10(12)6-3;2*8-7(9)6-4-2-1-3-5-6/h8-12H,4-7H2,1-3H3;2*1-5H,(H,8,9)
InChIKeyXXNPIFBXZGWFIW-UHFFFAOYSA-N
XLogP4.71
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol
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CID 86084413
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CID 174643934
benzoic acid;2,6-dimethylnonane-3,7-diol
CID 174428365
benzoic acid;5,5-dipropylnonane-4,6-diol
CID 67159860
benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol
CID 174461451
benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol
CID 86084308
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;decan-5-ol
CID 71345643
bis(4-aminobenzoic acid);butane-1,1-diol
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benzoic acid;3,5-diethylheptane-2,4-diol
CID 174776742

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-propylheptane-3,5-diol?
The IUPAC name of benzoic acid;4-propylheptane-3,5-diol (CID 66896596) is benzoic acid;4-propylheptane-3,5-diol.
What is the SMILES notation for benzoic acid;4-propylheptane-3,5-diol?
The canonical SMILES for benzoic acid;4-propylheptane-3,5-diol is CCCC(C(O)CC)C(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-propylheptane-3,5-diol?
The InChIKey is XXNPIFBXZGWFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2.2C7H6O2/c1-4-7-8(9(11)5-2)10(12)6-3;2*8-7(9)6-4-2-1-3-5-6/h8-12H,4-7H2,1-3H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;4-propylheptane-3,5-diol?
benzoic acid;4-propylheptane-3,5-diol has a molecular weight of 418.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-propylheptane-3,5-diol is sourced from PubChem (CID 66896596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).