benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid)

C34H38O10 — CID 66810622

IUPACbenzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid)
SMILESC=CC(=O)CCCCOc1ccc(C(=O)O)cc1.C=CC(=O)CCCCOc1ccc(C(=O)O)cc1.Oc1ccc(O)cc1
InChIInChI=1S/2C14H16O4.C6H6O2/c2*1-2-12(15)5-3-4-10-18-13-8-6-11(7-9-13)14(16)17;7-5-1-2-6(8)4-3-5/h2*2,6-9H,1,3-5,10H2,(H,16,17);1-4,7-8H
InChIKeyCMMIYVJBEIMUGK-UHFFFAOYSA-N
MW606.67 g/mol
LogP6.48
Rot. Bonds16

About benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid)

benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid) (PubChem CID 66810622) has the molecular formula C34H38O10 and a molecular weight of 606.67 g/mol. Its IUPAC name is benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid).

Molecular Properties

Compound Namebenzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid)
PubChem CID66810622
Molecular FormulaC34H38O10
Molecular Weight606.67 g/mol
Exact Mass606.25
IUPAC Namebenzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid)
SMILESC=CC(=O)CCCCOc1ccc(C(=O)O)cc1.C=CC(=O)CCCCOc1ccc(C(=O)O)cc1.Oc1ccc(O)cc1
InChIInChI=1S/2C14H16O4.C6H6O2/c2*1-2-12(15)5-3-4-10-18-13-8-6-11(7-9-13)14(16)17;7-5-1-2-6(8)4-3-5/h2*2,6-9H,1,3-5,10H2,(H,16,17);1-4,7-8H
InChIKeyCMMIYVJBEIMUGK-UHFFFAOYSA-N
XLogP6.48
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid
CID 123519248
4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
4-(8-but-3-enoxyoctoxy)benzoic acid
CID 19797910
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(2-ethenoxyethoxy)benzoic acid
CID 15390034

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid)?
The IUPAC name of benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid) (CID 66810622) is benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid).
What is the SMILES notation for benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid)?
The canonical SMILES for benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid) is C=CC(=O)CCCCOc1ccc(C(=O)O)cc1.C=CC(=O)CCCCOc1ccc(C(=O)O)cc1.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid)?
The InChIKey is CMMIYVJBEIMUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16O4.C6H6O2/c2*1-2-12(15)5-3-4-10-18-13-8-6-11(7-9-13)14(16)17;7-5-1-2-6(8)4-3-5/h2*2,6-9H,1,3-5,10H2,(H,16,17);1-4,7-8H.
What are the key properties of benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid)?
benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid) has a molecular weight of 606.67 g/mol, XLogP of 6.48, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid) is sourced from PubChem (CID 66810622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).