1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate

C23H40O4 — CID 18934136

IUPAC1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCCCCCC)OC(=O)C(=C)C
InChIInChI=1S/C23H40O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26-22(24)19(2)3)27-23(25)20(4)5/h21H,2,4,6-18H2,1,3,5H3
InChIKeyOTWCOOCXVAYRQS-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.64
Rot. Bonds17

About 1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate

1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate (PubChem CID 18934136) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate
PubChem CID18934136
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCCCCCC)OC(=O)C(=C)C
InChIInChI=1S/C23H40O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26-22(24)19(2)3)27-23(25)20(4)5/h21H,2,4,6-18H2,1,3,5H3
InChIKeyOTWCOOCXVAYRQS-UHFFFAOYSA-N
XLogP6.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.64
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate (CID 18934136) is 1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCCCCCCCC)OC(=O)C(=C)C.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate?
The InChIKey is OTWCOOCXVAYRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26-22(24)19(2)3)27-23(25)20(4)5/h21H,2,4,6-18H2,1,3,5H3.
What are the key properties of 1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate?
1-(2-methylprop-2-enoyloxy)pentadecyl 2-methylprop-2-enoate has a molecular weight of 380.57 g/mol, XLogP of 6.64, 17 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)pentadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 18934136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).