6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

C17H30O4 — CID 175749007

IUPAC6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCC(C)C
InChIInChI=1S/C12H22O2.C5H8O2/c1-10(2)8-6-5-7-9-14-12(13)11(3)4;1-4(2)5(6)7-3/h10H,3,5-9H2,1-2,4H3;1H2,2-3H3
InChIKeyCXMGLKLEESZNNC-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.06
Rot. Bonds8

About 6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 175749007) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID175749007
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCC(C)C
InChIInChI=1S/C12H22O2.C5H8O2/c1-10(2)8-6-5-7-9-14-12(13)11(3)4;1-4(2)5(6)7-3/h10H,3,5-9H2,1-2,4H3;1H2,2-3H3
InChIKeyCXMGLKLEESZNNC-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane
CID 175474379
bis(14-methylpentadecyl) oxalate
CID 88541014
5-methoxyhexyl 2-methylprop-2-enoate
CID 164776175
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
bis(7-methyloctyl) 2-methylidenebutanedioate
CID 89414973
18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139721174
bis(6-methylheptyl) propanedioate
CID 141192474

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of 6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (CID 175749007) is 6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for 6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is CXMGLKLEESZNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C5H8O2/c1-10(2)8-6-5-7-9-14-12(13)11(3)4;1-4(2)5(6)7-3/h10H,3,5-9H2,1-2,4H3;1H2,2-3H3.
What are the key properties of 6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 298.42 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 175749007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).