2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid

C16H28O5 — CID 130429744

IUPAC2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CCC(CCO)C(CO)(CO)CC=C
InChIInChI=1S/C12H22O3.C4H6O2/c1-3-5-11(6-8-13)12(9-14,10-15)7-4-2;1-3(2)4(5)6/h3-4,11,13-15H,1-2,5-10H2;1H2,2H3,(H,5,6)
InChIKeyPKRZRDUVCDTDAC-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.76
Rot. Bonds10

About 2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid

2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid (PubChem CID 130429744) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid
PubChem CID130429744
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CCC(CCO)C(CO)(CO)CC=C
InChIInChI=1S/C12H22O3.C4H6O2/c1-3-5-11(6-8-13)12(9-14,10-15)7-4-2;1-3(2)4(5)6/h3-4,11,13-15H,1-2,5-10H2;1H2,2H3,(H,5,6)
InChIKeyPKRZRDUVCDTDAC-UHFFFAOYSA-N
XLogP1.76
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.76
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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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832
2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol
CID 87261252
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);tetrakis(prop-1-ene)
CID 174760131
bis(2-methylprop-2-enoic acid);2,2,3,3-tetrafluorobutane-1,4-diol
CID 53446164
bis(ethane-1,2-diol);2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173402530
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 158139440
acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid
CID 173453943
potassium;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hydride;tris(2-methylprop-2-enoic acid)
CID 173388304
2-bromoethanol;2-methylprop-2-enoic acid
CID 163915230
2,2-dimethylpropane;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 174523782
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
4,6-dihydroxy-2-methylhex-2-enoic acid;2-methylprop-2-enoic acid
CID 173155941

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid?
The IUPAC name of 2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid (CID 130429744) is 2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid?
The canonical SMILES for 2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CCC(CCO)C(CO)(CO)CC=C.
What is the InChIKey of 2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid?
The InChIKey is PKRZRDUVCDTDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C4H6O2/c1-3-5-11(6-8-13)12(9-14,10-15)7-4-2;1-3(2)4(5)6/h3-4,11,13-15H,1-2,5-10H2;1H2,2H3,(H,5,6).
What are the key properties of 2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid?
2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.76, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2,3-bis(prop-2-enyl)pentane-1,5-diol;2-methylprop-2-enoic acid is sourced from PubChem (CID 130429744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).