bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol

C18H30O6 — CID 175578651

IUPACbis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=CCC(O)(CC=C)CC(C)O
InChIInChI=1S/C10H18O2.2C4H6O2/c1-4-6-10(12,7-5-2)8-9(3)11;2*1-3(2)4(5)6/h4-5,9,11-12H,1-2,6-8H2,3H3;2*1H2,2H3,(H,5,6)
InChIKeyQSHULSNTSNLFAP-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.93
Rot. Bonds8

About bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol

bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol (PubChem CID 175578651) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol.

Molecular Properties

Compound Namebis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol
PubChem CID175578651
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Namebis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=CCC(O)(CC=C)CC(C)O
InChIInChI=1S/C10H18O2.2C4H6O2/c1-4-6-10(12,7-5-2)8-9(3)11;2*1-3(2)4(5)6/h4-5,9,11-12H,1-2,6-8H2,3H3;2*1H2,2H3,(H,5,6)
InChIKeyQSHULSNTSNLFAP-UHFFFAOYSA-N
XLogP2.93
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol?
The IUPAC name of bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol (CID 175578651) is bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol.
What is the SMILES notation for bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol?
The canonical SMILES for bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol is C=C(C)C(=O)O.C=C(C)C(=O)O.C=CCC(O)(CC=C)CC(C)O.
What is the InChIKey of bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol?
The InChIKey is QSHULSNTSNLFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.2C4H6O2/c1-4-6-10(12,7-5-2)8-9(3)11;2*1-3(2)4(5)6/h4-5,9,11-12H,1-2,6-8H2,3H3;2*1H2,2H3,(H,5,6).
What are the key properties of bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol?
bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol has a molecular weight of 342.43 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol is sourced from PubChem (CID 175578651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).