(4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate

C14H22O6 — CID 142740380

IUPAC(4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
SMILESC=CC(=O)OC(CCC(O)CC(C)(C)O)OC(=O)C=C
InChIInChI=1S/C14H22O6/c1-5-11(16)19-13(20-12(17)6-2)8-7-10(15)9-14(3,4)18/h5-6,10,13,15,18H,1-2,7-9H2,3-4H3
InChIKeyKAUJCFVCJLIURO-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.07
Rot. Bonds9

About (4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate

(4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate (PubChem CID 142740380) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate.

Molecular Properties

Compound Name(4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
PubChem CID142740380
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
SMILESC=CC(=O)OC(CCC(O)CC(C)(C)O)OC(=O)C=C
InChIInChI=1S/C14H22O6/c1-5-11(16)19-13(20-12(17)6-2)8-7-10(15)9-14(3,4)18/h5-6,10,13,15,18H,1-2,7-9H2,3-4H3
InChIKeyKAUJCFVCJLIURO-UHFFFAOYSA-N
XLogP1.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
CID 154418165
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
(2-amino-2-methylheptan-4-yl) prop-2-enoate
CID 175405204
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
(2-ethyl-1-hydroxy-2-methylbutyl) prop-2-enoate
CID 154606970
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate
CID 57276190
4,4-dimethylpent-1-en-3-yl prop-2-enoate
CID 10749625
[5-(dimethylamino)-3-hydroxypentan-2-yl] prop-2-enoate
CID 174539008
7-hydroxyoctan-3-yl prop-2-enoate
CID 88696843
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213

Frequently Asked Questions

What is the IUPAC name of (4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The IUPAC name of (4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate (CID 142740380) is (4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate.
What is the SMILES notation for (4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The canonical SMILES for (4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate is C=CC(=O)OC(CCC(O)CC(C)(C)O)OC(=O)C=C.
What is the InChIKey of (4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The InChIKey is KAUJCFVCJLIURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-11(16)19-13(20-12(17)6-2)8-7-10(15)9-14(3,4)18/h5-6,10,13,15,18H,1-2,7-9H2,3-4H3.
What are the key properties of (4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
(4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate has a molecular weight of 286.32 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate is sourced from PubChem (CID 142740380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).