8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate

C25H38O5 — CID 58019571

IUPAC8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCCCCCCCCOc1ccc(C)cc1
InChIInChI=1S/C25H38O5/c1-21(2)25(27)30-20-12-8-9-13-24(26)29-19-11-7-5-4-6-10-18-28-23-16-14-22(3)15-17-23/h14-17H,1,4-13,18-20H2,2-3H3
InChIKeyNYWUCBDDTAOVHD-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.94
Rot. Bonds17

About 8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate

8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 58019571) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

Compound Name8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
PubChem CID58019571
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCCCCCCCCOc1ccc(C)cc1
InChIInChI=1S/C25H38O5/c1-21(2)25(27)30-20-12-8-9-13-24(26)29-19-11-7-5-4-6-10-18-28-23-16-14-22(3)15-17-23/h14-17H,1,4-13,18-20H2,2-3H3
InChIKeyNYWUCBDDTAOVHD-UHFFFAOYSA-N
XLogP5.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 118375334
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
CID 59207320
[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The IUPAC name of 8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate (CID 58019571) is 8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate.
What is the SMILES notation for 8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The canonical SMILES for 8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OCCCCCC(=O)OCCCCCCCCOc1ccc(C)cc1.
What is the InChIKey of 8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The InChIKey is NYWUCBDDTAOVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-21(2)25(27)30-20-12-8-9-13-24(26)29-19-11-7-5-4-6-10-18-28-23-16-14-22(3)15-17-23/h14-17H,1,4-13,18-20H2,2-3H3.
What are the key properties of 8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate?
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 418.57 g/mol, XLogP of 5.94, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 58019571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).