[2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate

C16H26O6 — CID 140807533

IUPAC[2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCO)(OC(=O)C(=C)C)C(C)(C)O
InChIInChI=1S/C16H26O6/c1-11(2)13(18)21-16(15(5,6)20,9-7-8-10-17)22-14(19)12(3)4/h17,20H,1,3,7-10H2,2,4-6H3
InChIKeyVKFWQYCICLONKH-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.85
Rot. Bonds9

About [2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate

[2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate (PubChem CID 140807533) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is [2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate
PubChem CID140807533
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name[2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCO)(OC(=O)C(=C)C)C(C)(C)O
InChIInChI=1S/C16H26O6/c1-11(2)13(18)21-16(15(5,6)20,9-7-8-10-17)22-14(19)12(3)4/h17,20H,1,3,7-10H2,2,4-6H3
InChIKeyVKFWQYCICLONKH-UHFFFAOYSA-N
XLogP1.85
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 87402298
[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 140807532
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate
CID 140510055
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
[1,9-dihydroxy-1-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 156900264
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982

Frequently Asked Questions

What is the IUPAC name of [2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate (CID 140807533) is [2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCO)(OC(=O)C(=C)C)C(C)(C)O.
What is the InChIKey of [2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate?
The InChIKey is VKFWQYCICLONKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-11(2)13(18)21-16(15(5,6)20,9-7-8-10-17)22-14(19)12(3)4/h17,20H,1,3,7-10H2,2,4-6H3.
What are the key properties of [2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate?
[2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 140807533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).