(6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate

C15H24O4 — CID 154418165

IUPAC(6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
SMILESC=CC(=O)OC(CCCCC(C)(C)C)OC(=O)C=C
InChIInChI=1S/C15H24O4/c1-6-12(16)18-14(19-13(17)7-2)10-8-9-11-15(3,4)5/h6-7,14H,1-2,8-11H2,3-5H3
InChIKeyMVHIIXOZPPVYLQ-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.38
Rot. Bonds8

About (6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate

(6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate (PubChem CID 154418165) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate.

Molecular Properties

Compound Name(6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
PubChem CID154418165
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
SMILESC=CC(=O)OC(CCCCC(C)(C)C)OC(=O)C=C
InChIInChI=1S/C15H24O4/c1-6-12(16)18-14(19-13(17)7-2)10-8-9-11-15(3,4)5/h6-7,14H,1-2,8-11H2,3-5H3
InChIKeyMVHIIXOZPPVYLQ-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
(4,6-dihydroxy-6-methyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
CID 142740380
1-phosphonooxydecyl prop-2-enoate
CID 141182725
2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid
CID 174502255
1-phosphonooxydodecyl prop-2-enoate
CID 168863094
2-[bis(10,10-dimethylundecoxy)methyl]undecyl prop-2-enoate
CID 150861460
2-ethenyl-8,8-dimethylnonanoic acid
CID 54149492
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate
CID 142528980
(3-butyl-3-methyldecan-2-yl) prop-2-enoate
CID 138569180

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The IUPAC name of (6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate (CID 154418165) is (6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate.
What is the SMILES notation for (6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The canonical SMILES for (6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate is C=CC(=O)OC(CCCCC(C)(C)C)OC(=O)C=C.
What is the InChIKey of (6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The InChIKey is MVHIIXOZPPVYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-12(16)18-14(19-13(17)7-2)10-8-9-11-15(3,4)5/h6-7,14H,1-2,8-11H2,3-5H3.
What are the key properties of (6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
(6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate has a molecular weight of 268.35 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate is sourced from PubChem (CID 154418165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).