hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate

C18H26O4 — CID 22743729

IUPAChexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C=C/c1ccccc1.CCCCCC(O)O
InChIInChI=1S/C12H12O2.C6H14O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11;1-2-3-4-5-6(7)8/h3-9H,1H2,2H3;6-8H,2-5H2,1H3/b9-8+;
InChIKeyIQFYFLMFWOXKJB-HRNDJLQDSA-N
MW306.40 g/mol
LogP3.65
Rot. Bonds7

About hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate

hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate (PubChem CID 22743729) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Namehexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
PubChem CID22743729
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namehexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C=C/c1ccccc1.CCCCCC(O)O
InChIInChI=1S/C12H12O2.C6H14O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11;1-2-3-4-5-6(7)8/h3-9H,1H2,2H3;6-8H,2-5H2,1H3/b9-8+;
InChIKeyIQFYFLMFWOXKJB-HRNDJLQDSA-N
XLogP3.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
methyl 2-methylprop-2-enoate;octan-3-yl 2-methylidene-4-phenylbut-3-enoate
CID 88695550
2-phenylethenyl 2-oxobutanoate
CID 68843055
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
ethane-1,2-diol;hexane-1,1-diol;bis(2-methylprop-2-enoic acid)
CID 173263154
2-phenylethenyl propanoate
CID 15502186
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138

Frequently Asked Questions

What is the IUPAC name of hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate?
The IUPAC name of hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate (CID 22743729) is hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate.
What is the SMILES notation for hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate?
The canonical SMILES for hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate is C=C(C)C(=O)O/C=C/c1ccccc1.CCCCCC(O)O.
What is the InChIKey of hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate?
The InChIKey is IQFYFLMFWOXKJB-HRNDJLQDSA-N. The full InChI is InChI=1S/C12H12O2.C6H14O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11;1-2-3-4-5-6(7)8/h3-9H,1H2,2H3;6-8H,2-5H2,1H3/b9-8+;.
What are the key properties of hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate?
hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22743729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).