1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate

C18H32O4 — CID 164750020

IUPAC1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate
SMILESC=C(C)C(=O)OC(CCCCCCCCC)OC(=O)C(C)C
InChIInChI=1S/C18H32O4/c1-6-7-8-9-10-11-12-13-16(21-17(19)14(2)3)22-18(20)15(4)5/h15-16H,2,6-13H2,1,3-5H3
InChIKeyNSIJBSPHXJNRJX-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.77
Rot. Bonds12

About 1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate

1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate (PubChem CID 164750020) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate
PubChem CID164750020
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate
SMILESC=C(C)C(=O)OC(CCCCCCCCC)OC(=O)C(C)C
InChIInChI=1S/C18H32O4/c1-6-7-8-9-10-11-12-13-16(21-17(19)14(2)3)22-18(20)15(4)5/h15-16H,2,6-13H2,1,3-5H3
InChIKeyNSIJBSPHXJNRJX-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.77
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-methoxyheptyl 2-methylprop-2-enoate
CID 140764292
[10-methyl-1-(2-methylprop-2-enoyloxy)undecyl] 2-methylprop-2-enoate
CID 140695819
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
[4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139786044
1-methoxypentyl 2-methylprop-2-enoate
CID 140764289
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate (CID 164750020) is 1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate is C=C(C)C(=O)OC(CCCCCCCCC)OC(=O)C(C)C.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate?
The InChIKey is NSIJBSPHXJNRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-7-8-9-10-11-12-13-16(21-17(19)14(2)3)22-18(20)15(4)5/h15-16H,2,6-13H2,1,3-5H3.
What are the key properties of 1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate?
1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate has a molecular weight of 312.45 g/mol, XLogP of 4.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate is sourced from PubChem (CID 164750020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).