benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol

C49H70O12 — CID 174482962

IUPACbenzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol
SMILESCCCC(O)C(CC)C(O)CC.CCCC(O)C(CCC)C(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H24O2.C10H22O2.4C7H6O2/c1-4-7-9(10(12)6-3)11(13)8-5-2;1-4-7-10(12)8(5-2)9(11)6-3;4*8-7(9)6-4-2-1-3-5-6/h9-13H,4-8H2,1-3H3;8-12H,4-7H2,1-3H3;4*1-5H,(H,8,9)
InChIKeyUKTADSZOJPKCGS-UHFFFAOYSA-N
MW851.09 g/mol
LogP9.82
Rot. Bonds17

About benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol

benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol (PubChem CID 174482962) has the molecular formula C49H70O12 and a molecular weight of 851.09 g/mol. Its IUPAC name is benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol.

Molecular Properties

Compound Namebenzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol
PubChem CID174482962
Molecular FormulaC49H70O12
Molecular Weight851.09 g/mol
Exact Mass850.49
IUPAC Namebenzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol
SMILESCCCC(O)C(CC)C(O)CC.CCCC(O)C(CCC)C(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H24O2.C10H22O2.4C7H6O2/c1-4-7-9(10(12)6-3)11(13)8-5-2;1-4-7-10(12)8(5-2)9(11)6-3;4*8-7(9)6-4-2-1-3-5-6/h9-13H,4-8H2,1-3H3;8-12H,4-7H2,1-3H3;4*1-5H,(H,8,9)
InChIKeyUKTADSZOJPKCGS-UHFFFAOYSA-N
XLogP9.82
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.09
LogP ≤ 59.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 174776742
2-ethyl-4-phenyl-3-propylhexanoic acid
CID 70503119
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CID 174461451
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CID 86084308
benzoic acid;bis(propan-1-ol)
CID 175024841
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CID 71345643

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol?
The IUPAC name of benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol (CID 174482962) is benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol.
What is the SMILES notation for benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol?
The canonical SMILES for benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol is CCCC(O)C(CC)C(O)CC.CCCC(O)C(CCC)C(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol?
The InChIKey is UKTADSZOJPKCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.C10H22O2.4C7H6O2/c1-4-7-9(10(12)6-3)11(13)8-5-2;1-4-7-10(12)8(5-2)9(11)6-3;4*8-7(9)6-4-2-1-3-5-6/h9-13H,4-8H2,1-3H3;8-12H,4-7H2,1-3H3;4*1-5H,(H,8,9).
What are the key properties of benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol?
benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol has a molecular weight of 851.09 g/mol, XLogP of 9.82, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol is sourced from PubChem (CID 174482962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).