benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol

C79H118O20 — CID 174450868

IUPACbenzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol
SMILESCCCC(O)C(CC)CO.CCCC(O)C(CO)CCC.CCCCC(C)(C(C)O)C(C)O.CCCCC(CO)C(O)CCC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C10H22O2.C9H20O2.C8H18O2.6C7H6O2/c1-5-6-7-10(4,8(2)11)9(3)12;1-3-5-7-9(8-11)10(12)6-4-2;1-3-5-8(7-10)9(11)6-4-2;1-3-5-8(10)7(4-2)6-9;6*8-7(9)6-4-2-1-3-5-6/h8-9,11-12H,5-7H2,1-4H3;9-12H,3-8H2,1-2H3;8-11H,3-7H2,1-2H3;7-10H,3-6H2,1-2H3;6*1-5H,(H,8,9)
InChIKeySYYJOMYQFSTZHZ-UHFFFAOYSA-N
MW1387.79 g/mol
LogP14.92
Rot. Bonds29

About benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol

benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol (PubChem CID 174450868) has the molecular formula C79H118O20 and a molecular weight of 1387.79 g/mol. Its IUPAC name is benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol.

Molecular Properties

Compound Namebenzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol
PubChem CID174450868
Molecular FormulaC79H118O20
Molecular Weight1387.79 g/mol
Exact Mass1386.82
IUPAC Namebenzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol
SMILESCCCC(O)C(CC)CO.CCCC(O)C(CO)CCC.CCCCC(C)(C(C)O)C(C)O.CCCCC(CO)C(O)CCC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C10H22O2.C9H20O2.C8H18O2.6C7H6O2/c1-5-6-7-10(4,8(2)11)9(3)12;1-3-5-7-9(8-11)10(12)6-4-2;1-3-5-8(7-10)9(11)6-4-2;1-3-5-8(10)7(4-2)6-9;6*8-7(9)6-4-2-1-3-5-6/h8-9,11-12H,5-7H2,1-4H3;9-12H,3-8H2,1-2H3;8-11H,3-7H2,1-2H3;7-10H,3-6H2,1-2H3;6*1-5H,(H,8,9)
InChIKeySYYJOMYQFSTZHZ-UHFFFAOYSA-N
XLogP14.92
TPSA385.64 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001387.79
LogP ≤ 514.92
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

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Related Compounds

benzoic acid;2-ethylhexane-1,3-diol
CID 66899565
benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol
CID 174461451
benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium
CID 175697667
2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol
CID 175478207
2-butylhexane-1,3-diol
CID 18522832
benzoic acid;3-methylheptane-2,4-diol
CID 174643934
benzoic acid;4-methyloctane-3,4-diol
CID 69100212
benzoic acid;decan-5-ol
CID 71345643
benzoic acid;4-propylheptane-3,5-diol
CID 66896596
benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate
CID 67443013
benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol
CID 174482962
benzoic acid;2-ethylhexanoic acid;propanoic acid
CID 166709274

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol?
The IUPAC name of benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol (CID 174450868) is benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol.
What is the SMILES notation for benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol?
The canonical SMILES for benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol is CCCC(O)C(CC)CO.CCCC(O)C(CO)CCC.CCCCC(C)(C(C)O)C(C)O.CCCCC(CO)C(O)CCC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol?
The InChIKey is SYYJOMYQFSTZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H22O2.C9H20O2.C8H18O2.6C7H6O2/c1-5-6-7-10(4,8(2)11)9(3)12;1-3-5-7-9(8-11)10(12)6-4-2;1-3-5-8(7-10)9(11)6-4-2;1-3-5-8(10)7(4-2)6-9;6*8-7(9)6-4-2-1-3-5-6/h8-9,11-12H,5-7H2,1-4H3;9-12H,3-8H2,1-2H3;8-11H,3-7H2,1-2H3;7-10H,3-6H2,1-2H3;6*1-5H,(H,8,9).
What are the key properties of benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol?
benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol has a molecular weight of 1387.79 g/mol, XLogP of 14.92, 29 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol is sourced from PubChem (CID 174450868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).