benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol

C42H56O12 — CID 174461451

IUPACbenzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol
SMILESCCCCC(CO)C(O)CC.CCCCC(O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H20O2.4C7H6O2.C5H12O2/c1-3-5-6-8(7-10)9(11)4-2;4*8-7(9)6-4-2-1-3-5-6;1-2-3-4-5(6)7/h8-11H,3-7H2,1-2H3;4*1-5H,(H,8,9);5-7H,2-4H2,1H3
InChIKeyFPTKKSBCDDXEEU-UHFFFAOYSA-N
MW752.90 g/mol
LogP7.58
Rot. Bonds13

About benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol

benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol (PubChem CID 174461451) has the molecular formula C42H56O12 and a molecular weight of 752.90 g/mol. Its IUPAC name is benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol.

Molecular Properties

Compound Namebenzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol
PubChem CID174461451
Molecular FormulaC42H56O12
Molecular Weight752.90 g/mol
Exact Mass752.38
IUPAC Namebenzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol
SMILESCCCCC(CO)C(O)CC.CCCCC(O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H20O2.4C7H6O2.C5H12O2/c1-3-5-6-8(7-10)9(11)4-2;4*8-7(9)6-4-2-1-3-5-6;1-2-3-4-5(6)7/h8-11H,3-7H2,1-2H3;4*1-5H,(H,8,9);5-7H,2-4H2,1H3
InChIKeyFPTKKSBCDDXEEU-UHFFFAOYSA-N
XLogP7.58
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.90
LogP ≤ 57.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 175478207
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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
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CID 71345643
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CID 66896596
benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate
CID 67443013
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;tridecan-1-ol
CID 67710151
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol
CID 174482962
benzoic acid;2-ethylhexanoic acid;propanoic acid
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benzoic acid;2-ethylhexyl benzoate
CID 90214866

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol?
The IUPAC name of benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol (CID 174461451) is benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol.
What is the SMILES notation for benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol?
The canonical SMILES for benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol is CCCCC(CO)C(O)CC.CCCCC(O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol?
The InChIKey is FPTKKSBCDDXEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.4C7H6O2.C5H12O2/c1-3-5-6-8(7-10)9(11)4-2;4*8-7(9)6-4-2-1-3-5-6;1-2-3-4-5(6)7/h8-11H,3-7H2,1-2H3;4*1-5H,(H,8,9);5-7H,2-4H2,1H3.
What are the key properties of benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol?
benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol has a molecular weight of 752.90 g/mol, XLogP of 7.58, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol is sourced from PubChem (CID 174461451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).